diff --git a/.github/workflows/mcstas-basictest.yml b/.github/workflows/mcstas-basictest.yml
index 27c821814..3ddf1beeb 100644
--- a/.github/workflows/mcstas-basictest.yml
+++ b/.github/workflows/mcstas-basictest.yml
@@ -429,13 +429,14 @@ jobs:
              export DIFFBASE=$(git merge-base origin/main HEAD)
            fi
            echo "Diffing against: $DIFFBASE"
-
+           export RUNALL="NO"
            export CHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | xargs -n1 basename | sed 's/\.comp//g' | sort | uniq | xargs echo)
            export NUMCHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | wc -l | xargs echo)
            cd -
            compindex=0
            if [ "$NUMCHANGEDCOMPS" != "0" ];
            then
+             if [ "$NUMCHANGEDCOMPS" -lt "5" ]; then
                for comp in $CHANGEDCOMPS;
                do
                  echo Finding tests including component $comp
@@ -448,10 +449,12 @@ jobs:
                    echo No matching tests found
                  fi
                done
+             else
+               export RUNALL="YES"
+             fi
            fi
 
            cd src
-           export RUNALL="NO"
            export CHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcstas-comps | xargs -n1 basename | sed 's/\.instr//g' | sort | uniq | xargs echo | sed 's/ /,/g')
            export NUMCHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcstas-comps | wc -l | xargs echo)
            echo ----
diff --git a/.github/workflows/mcxtrace-basictest.yml b/.github/workflows/mcxtrace-basictest.yml
index 4f9cb5a0b..36ded9b84 100644
--- a/.github/workflows/mcxtrace-basictest.yml
+++ b/.github/workflows/mcxtrace-basictest.yml
@@ -436,13 +436,14 @@ jobs:
              export DIFFBASE=$(git merge-base origin/main HEAD)
            fi
            echo "Diffing against: $DIFFBASE"
-
-           export CHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcxtrace-comps | xargs -n1 basename | sed 's/\.comp//g' | sort | uniq | xargs echo)
-           export NUMCHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcxtrace-comps | wc -l | xargs echo)
+           export RUNALL="NO"
+           export CHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | xargs -n1 basename | sed 's/\.comp//g' | sort | uniq | xargs echo)
+           export NUMCHANGEDCOMPS=$(git diff --name-only $DIFFBASE HEAD | grep '\.comp$' | grep mcstas-comps | wc -l | xargs echo)
            cd -
            compindex=0
            if [ "$NUMCHANGEDCOMPS" != "0" ];
            then
+             if [ "$NUMCHANGEDCOMPS" -lt "5" ]; then
                for comp in $CHANGEDCOMPS;
                do
                  echo Finding tests including component $comp
@@ -455,10 +456,12 @@ jobs:
                    echo No matching tests found
                  fi
                done
+             else
+               export RUNALL="YES"
+             fi
            fi
 
            cd src
-           export RUNALL="NO"
            export CHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcxtrace-comps | xargs -n1 basename | sed 's/\.instr//g' | sort | uniq | xargs echo | sed 's/ /,/g')
            export NUMCHANGEDINSTR=$(git diff --name-only $DIFFBASE HEAD | grep '\.instr$' | grep mcxtrace-comps | wc -l | xargs echo)
            echo ----
diff --git a/mcstas-comps/data/autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat b/mcstas-comps/data/autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat
new file mode 100644
index 000000000..34c00bc53
--- /dev/null
+++ b/mcstas-comps/data/autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat
@@ -0,0 +1,168 @@
+NCMAT v7
+#
+# Al2Ca3F14Na2 (cubic, SG-199)
+#
+# Atoms per unit cell: 8xAl+12xCa+56xF+8xNa
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Na~2~ Ca~3~ Al~2~ F~14~: A New Example of a Structure with "Independent
+#   F^-^" - A New Method of Comparison between Fluorides and Oxides of
+#   Different Formula"
+#   Courbion, G and Ferey, G [Journal of Solid State Chemistry, 1988]
+#   DOI: https://dx.doi.org/10.1016/0022-4596(88)90239-3
+#   Crystallography Open Database entry 1000236
+#   https://www.crystallography.net/cod/1000236.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Al" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Al ignored (u11=0.0075, u12=-0.0002, u13=-0.0002, u22=0.0075, u23=-0.0002, u33=0.0075)
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Ca" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Ca ignored (u11=0.0078, u12=0, u13=0, u22=0.0091, u23=0, u33=0.0078)
+#   (3x) NCrystalUserWarning :  ignoring uiso info present in CIF input for "F" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for F ignored (u11=0.0104, u12=0.0014, u13=0.0014, u22=0.0104, u23=0.0014, u33=0.0104)
+#   NCrystalUserWarning : Anisotropic displacement for F ignored (u11=0.0114, u12=0.0025, u13=-0.0029, u22=0.0127, u23=-0.0007, u33=0.0125)
+#   NCrystalUserWarning : Anisotropic displacement for F ignored (u11=0.0131, u12=0.0026, u13=-0.0006, u22=0.0147, u23=-0.0059, u33=0.0154)
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Na" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Na ignored (u11=0.0273, u12=-0.0088, u13=-0.0088, u22=0.0273, u23=-0.0088, u33=0.0273)
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 6 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 10.257
+@SPACEGROUP
+  199
+@ATOMPOSITIONS
+  Al .2482 .2482 .2482
+  Al .2482 .7518 .2518
+  Al .2518 .2482 .7518
+  Al .2518 .7518 .7482
+  Al .7482 .2518 .7518
+  Al .7482 .7482 .7482
+  Al .7518 .2518 .2482
+  Al .7518 .7482 .2518
+  Ca 0 1/4 .4667
+  Ca 0 3/4 .0333
+  Ca .0333 0 3/4
+  Ca 1/4 .4667 0
+  Ca 1/4 .5333 1/2
+  Ca .4667 0 1/4
+  Ca 1/2 1/4 .5333
+  Ca 1/2 3/4 .9667
+  Ca .5333 1/2 1/4
+  Ca 3/4 .0333 0
+  Ca 3/4 .9667 1/2
+  Ca .9667 1/2 3/4
+  Na .0847 .0847 .0847
+  Na .0847 .9153 .4153
+  Na .4153 .0847 .9153
+  Na .4153 .9153 .5847
+  Na .5847 .4153 .9153
+  Na .5847 .5847 .5847
+  Na .9153 .4153 .0847
+  Na .9153 .5847 .4153
+  X1 .0386 .4614 .5386
+  X1 .0386 .5386 .9614
+  X1 .4614 .4614 .4614
+  X1 .4614 .5386 .0386
+  X1 .5386 .0386 .4614
+  X1 .5386 .9614 .0386
+  X1 .9614 .0386 .5386
+  X1 .9614 .9614 .9614
+  X2 .1206 .1387 .3062
+  X2 .1206 .8613 .1938
+  X2 .1387 .3062 .1206
+  X2 .1387 .6938 .3794
+  X2 .1938 .1206 .8613
+  X2 .1938 .8794 .6387
+  X2 .3062 .1206 .1387
+  X2 .3062 .8794 .3613
+  X2 .3613 .3062 .8794
+  X2 .3613 .6938 .6206
+  X2 .3794 .1387 .6938
+  X2 .3794 .8613 .8062
+  X2 .6206 .3613 .6938
+  X2 .6206 .6387 .8062
+  X2 .6387 .1938 .8794
+  X2 .6387 .8062 .6206
+  X2 .6938 .3794 .1387
+  X2 .6938 .6206 .3613
+  X2 .8062 .3794 .8613
+  X2 .8062 .6206 .6387
+  X2 .8613 .1938 .1206
+  X2 .8613 .8062 .3794
+  X2 .8794 .3613 .3062
+  X2 .8794 .6387 .1938
+  X3 .136 .3627 .8127
+  X3 .136 .6373 .6873
+  X3 .1373 .1873 .636
+  X3 .1373 .8127 .864
+  X3 .1873 .364 .3627
+  X3 .1873 .636 .1373
+  X3 .3127 .364 .6373
+  X3 .3127 .636 .8627
+  X3 .3627 .1873 .364
+  X3 .3627 .8127 .136
+  X3 .364 .3627 .1873
+  X3 .364 .6373 .3127
+  X3 .636 .1373 .1873
+  X3 .636 .8627 .3127
+  X3 .6373 .3127 .364
+  X3 .6373 .6873 .136
+  X3 .6873 .136 .6373
+  X3 .6873 .864 .8627
+  X3 .8127 .136 .3627
+  X3 .8127 .864 .1373
+  X3 .8627 .3127 .636
+  X3 .8627 .6873 .864
+  X3 .864 .1373 .8127
+  X3 .864 .8627 .6873
+@ATOMDB
+  X1 is F
+  X2 is F
+  X3 is F
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Al
+  fraction 2/21
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Ca
+  fraction 1/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X1
+  fraction 2/21
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X2
+  fraction 2/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X3
+  fraction 2/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Na
+  fraction 2/21
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_AlCu2Mn_sg225_cod5910083.ncmat b/mcstas-comps/data/autogen_AlCu2Mn_sg225_cod5910083.ncmat
new file mode 100644
index 000000000..4d1325b95
--- /dev/null
+++ b/mcstas-comps/data/autogen_AlCu2Mn_sg225_cod5910083.ncmat
@@ -0,0 +1,68 @@
+NCMAT v7
+#
+# AlCu2Mn (cubic, SG-225)
+#
+# Atoms per unit cell: 4xAl+8xCu+4xMn
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Page 260 from the second edition of Structure of Crystals by Wyckoff
+#   published by The Chemical Catalog Company, INC, New York in 1931
+#   & http://cimesg1.epfl.ch/CIOLS/crystal2.pl"
+#   Wyckoff, R. W. G. [The second edition of Structure of Crystals, 1931]
+#   CIF creation method: Page 260 from the second edition of Structure of Crystals by Wyckoff
+#   published by The Chemical Catalog Company, INC, New York in 1931
+#   & http://cimesg1.epfl.ch/CIOLS/crystal2.pl
+#   CIF creation date: 2005-28-12
+#   Crystallography Open Database entry 5910083
+#   https://www.crystallography.net/cod/5910083.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 3 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 5.95
+@SPACEGROUP
+  225
+@ATOMPOSITIONS
+  Al 0 0 0
+  Al 0 1/2 1/2
+  Al 1/2 0 1/2
+  Al 1/2 1/2 0
+  Cu 1/4 1/4 1/4
+  Cu 1/4 1/4 3/4
+  Cu 1/4 3/4 1/4
+  Cu 1/4 3/4 3/4
+  Cu 3/4 1/4 1/4
+  Cu 3/4 1/4 3/4
+  Cu 3/4 3/4 1/4
+  Cu 3/4 3/4 3/4
+  Mn 0 0 1/2
+  Mn 0 1/2 0
+  Mn 1/2 0 0
+  Mn 1/2 1/2 1/2
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Al
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Cu
+  fraction 1/2
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Mn
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_Ba2Cu3O7Y_sg47_cod1530713.ncmat b/mcstas-comps/data/autogen_Ba2Cu3O7Y_sg47_cod1530713.ncmat
new file mode 100644
index 000000000..16a144a90
--- /dev/null
+++ b/mcstas-comps/data/autogen_Ba2Cu3O7Y_sg47_cod1530713.ncmat
@@ -0,0 +1,67 @@
+NCMAT v7
+#
+# Ba2Cu3O7Y (orthorombic, SG-47)
+#
+# Atoms per unit cell: 2xBa+3xCu+7xO+1xY
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Structural anomalies of Y Ba2 Cu3 O6.9 at the superconducting transition
+#    temperature"
+#   Schaefer, W., et al. [Materials Research Bulletin, 1988]
+#   Crystallography Open Database entry 1530713
+#   https://www.crystallography.net/cod/1530713.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 4 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 3.8181 3.8825 11.639
+  angles 90 90 90
+@SPACEGROUP
+  47
+@ATOMPOSITIONS
+  Ba 1/2 1/2 .185
+  Ba 1/2 1/2 .815
+  Cu 0 0 0
+  Cu 0 0 .3547
+  Cu 0 0 .6453
+  O 0 0 .1606
+  O 0 0 .8394
+  O 0 1/2 0
+  O 0 1/2 .3768
+  O 0 1/2 .6232
+  O 1/2 0 .3782
+  O 1/2 0 .6218
+  Y 1/2 1/2 1/2
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Ba
+  fraction 2/13
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Cu
+  fraction 3/13
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 7/13
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Y
+  fraction 1/13
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_C6H13NO2_sg4_cod5000110.ncmat b/mcstas-comps/data/autogen_C6H13NO2_sg4_cod5000110.ncmat
new file mode 100644
index 000000000..5d1b95e7d
--- /dev/null
+++ b/mcstas-comps/data/autogen_C6H13NO2_sg4_cod5000110.ncmat
@@ -0,0 +1,146 @@
+NCMAT v7
+#
+# C6H13NO2 (monoclinic, SG-4)
+#
+# Atoms per unit cell: 24xC+52xH+4xN+8xO
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Structure of L-leucine: a redetermination"
+#   Coll, M., et al. [Acta Crystallographica Section C, 1986]
+#   DOI: https://dx.doi.org/10.1107/S0108270186095240
+#   Crystallography Open Database entry 5000110
+#   https://www.crystallography.net/cod/5000110.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : Structure received major corrections by spglib (at the 36.1391% level)
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 4 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 9.606 5.324 14.666
+  angles 90 94.06 90
+@SPACEGROUP
+  4
+@ATOMPOSITIONS
+  C .0299 .3515 .8073
+  C .0921 .1554 .0968
+  C .0951 .0147 .19
+  C .1021 .2171 .2639
+  C 3/25 .1112 .3637
+  C .2453 .8964 .6139
+  C .2621 .9878 .3816
+  C .3595 .9758 .9106
+  C .387 .0107 .6474
+  C .387 .0877 .7493
+  C .3886 .8717 .8159
+  C .4792 .2275 .1781
+  C .5208 .7275 .8219
+  C .6114 .3717 .1841
+  C .613 .5107 .3526
+  C .613 .5877 .2507
+  C .6405 .4758 .0894
+  C .7379 .4878 .6184
+  C .7547 .3964 .3861
+  C 22/25 .6112 .6363
+  C .8979 .7171 .7361
+  C .9049 .5147 .81
+  C .9079 .6554 .9032
+  C .9701 .8515 .1927
+  H .0002 .2557 .0704
+  H .0068 13/40 .257
+  H .0158 .4394 .4212
+  H .0263 .2198 .8631
+  H .0326 1/4 .7437
+  H .0411 .9722 .3749
+  H .1016 .9826 .0592
+  H .1224 .4664 .8174
+  H .1299 .2543 .4927
+  H .1834 .2702 .0896
+  H .184 .8913 .2005
+  H .1897 .3381 .2533
+  H .1977 .4608 .4129
+  H .2612 .0749 .9084
+  H .2944 .1977 .7577
+  H .3088 .7406 .7913
+  H .3499 .4099 .6053
+  H .3521 .8066 .9506
+  H .3942 .1813 .5253
+  H .4119 .3742 .1493
+  H .4332 .1458 .2363
+  H .441 .0944 .9415
+  H .4662 .8709 .638
+  H .4783 .7922 .392
+  H .4784 .2014 .7659
+  H .4916 .0842 .1272
+  H .5084 .5842 .8728
+  H .5216 .7014 .2341
+  H .5217 .2922 .608
+  H .5338 .3709 .362
+  H .559 .5944 .0585
+  H .5668 .6458 .7637
+  H .5881 .8742 .8507
+  H .6058 .6813 .4747
+  H .6479 .3066 .0494
+  H .6501 .9099 .3947
+  H .6912 .2406 .2087
+  H .7056 .6977 .2423
+  H .7388 .5749 .0916
+  H .8023 .9608 .5871
+  H .8103 .8381 .7467
+  H .816 .3913 .7995
+  H .8166 .7702 .9104
+  H .8701 .7543 .5073
+  H .8776 .9664 .1826
+  H .8984 .4826 .9408
+  H .9589 .4722 .6251
+  H .9674 3/4 .2563
+  H .9737 .7198 .1369
+  H .9842 .9394 .5788
+  H .9932 33/40 .743
+  H .9998 .7557 .9296
+  N .1126 .3356 .4254
+  N .4127 .2455 .595
+  N .5873 .7455 .405
+  N .8874 .8356 .5746
+  O .1529 .0504 .5864
+  O .2355 .665 .618
+  O .2695 .7574 .3637
+  O .3611 .1185 .413
+  O .6389 .6185 .587
+  O .7305 .2574 .6363
+  O .7645 .165 .382
+  O .8471 .5504 .4136
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element C
+  fraction 3/11
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element H
+  fraction 13/22
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element N
+  fraction 1/22
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 1/11
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_CFe3_sg62_cod2300076.ncmat b/mcstas-comps/data/autogen_CFe3_sg62_cod2300076.ncmat
new file mode 100644
index 000000000..889a5fca7
--- /dev/null
+++ b/mcstas-comps/data/autogen_CFe3_sg62_cod2300076.ncmat
@@ -0,0 +1,64 @@
+NCMAT v7
+#
+# CFe3 (orthorombic, SG-62)
+#
+# Atoms per unit cell: 4xC+12xFe
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Thermal expansion and crystal structure of cementite, Fe~3~C, between
+#    4 and 600K determined by time-of-flight neutron powder diffraction"
+#   Wood, I. G., et al. [Journal of Applied Crystallography, 2004]
+#   DOI: https://dx.doi.org/10.1107/S0021889803024695
+#   Crystallography Open Database entry 2300076
+#   https://www.crystallography.net/cod/2300076.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "C" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Fe" since uiso_temperature parameter value is not provided
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 2 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 5.08395 6.7558 4.51728
+  angles 90 90 90
+@SPACEGROUP
+  62
+@ATOMPOSITIONS
+  C .10164 3/4 .55331
+  C .39836 1/4 .05331
+  C .60164 3/4 .94669
+  C .89836 1/4 .44669
+  Fe .0346 1/4 .83775
+  Fe .18459 .05938 .33402
+  Fe .18459 .44062 .33402
+  Fe .31541 .55938 .83402
+  Fe .31541 .94062 .83402
+  Fe .4654 3/4 .33775
+  Fe .5346 1/4 .66225
+  Fe .68459 .05938 .16598
+  Fe .68459 .44062 .16598
+  Fe .81541 .55938 .66598
+  Fe .81541 .94062 .66598
+  Fe .9654 3/4 .16225
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element C
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Fe
+  fraction 3/4
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_C_sg205_cod9011580.ncmat b/mcstas-comps/data/autogen_C_sg205_cod9011580.ncmat
new file mode 100644
index 000000000..59cd0e86f
--- /dev/null
+++ b/mcstas-comps/data/autogen_C_sg205_cod9011580.ncmat
@@ -0,0 +1,281 @@
+NCMAT v7
+#
+# C (cubic, SG-205)
+#
+# Atoms per unit cell: 240xC
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Crystal structure and bonding of ordered C60
+#    Sample: at T = 5 K
+#    Note: phase: carbon C60"
+#   David, W. I. F., et al. [Nature, 1991]
+#   DOI: https://dx.doi.org/10.1038/353147a0
+#   Crystallography Open Database entry 9011580
+#   https://www.crystallography.net/cod/9011580.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "C" since uiso_temperature parameter value is not provided
+#
+# WARNING: Fallback (dummy) Debye temperature value was used for 1 atom!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 14.0408
+@SPACEGROUP
+  205
+@ATOMPOSITIONS
+  C .0061 .2467 .946
+  C .0061 .2533 .446
+  C .0192 .5636 .7439
+  C .0192 .9364 .2439
+  C .0202 .1503 .7983
+  C .0202 .3497 .2983
+  C .0325 .601 .2706
+  C .0325 .899 .7706
+  C .036 .7066 .6401
+  C .036 .7934 .1401
+  C .0371 .7236 .3878
+  C .0371 .7764 .8878
+  C .054 .5061 .2533
+  C .054 .9939 .7533
+  C .0616 .2053 .1349
+  C .0616 .2947 .6349
+  C .0636 .7439 .4808
+  C .0636 .7561 .9808
+  C .0646 .1289 .2081
+  C .0646 .3711 .7081
+  C .0963 .659 .329
+  C .0963 .841 .829
+  C .101 .2294 .9675
+  C .101 .2706 .4675
+  C .1122 .5371 .7236
+  C .1122 .9629 .2236
+  C .1186 .1323 .8207
+  C .1186 .3677 .3207
+  C .1289 .2081 .0646
+  C .1289 .2919 .5646
+  C .1323 .6793 .6186
+  C .1323 .8207 .1186
+  C .1349 .0616 .2053
+  C .1349 .4384 .7053
+  C .1401 .036 .7934
+  C .1401 .464 .2934
+  C .1503 .7017 .5202
+  C .1503 .7983 .0202
+  C .159 .171 .9037
+  C .159 .329 .4037
+  C .171 .5963 .659
+  C .171 .9037 .159
+  C .1793 .6186 .3677
+  C .1793 .8814 .8677
+  C .2017 .5202 .3497
+  C .2017 .9798 .8497
+  C .2053 .1349 .0616
+  C .2053 .3651 .5616
+  C .2066 .6401 .464
+  C .2066 .8599 .964
+  C .2081 .0646 .1289
+  C .2081 .4354 .6289
+  C .2236 .1122 .9629
+  C .2236 .3878 .4629
+  C .2294 .5325 .601
+  C .2294 .9675 .101
+  C .2439 .0192 .9364
+  C .2439 .4808 .4364
+  C .2467 .554 .5061
+  C .2467 .946 .0061
+  C .2533 .054 .5061
+  C .2533 .446 .0061
+  C .2561 .5192 .9364
+  C .2561 .9808 .4364
+  C .2706 .0325 .601
+  C .2706 .4675 .101
+  C .2764 .6122 .9629
+  C .2764 .8878 .4629
+  C .2919 .5646 .1289
+  C .2919 .9354 .6289
+  C .2934 .1401 .464
+  C .2934 .3599 .964
+  C .2947 .6349 .0616
+  C .2947 .8651 .5616
+  C .2983 .0202 .3497
+  C .2983 .4798 .8497
+  C .3207 .1186 .3677
+  C .3207 .3814 .8677
+  C .329 .0963 .659
+  C .329 .4037 .159
+  C .341 .671 .9037
+  C .341 .829 .4037
+  C .3497 .2017 .5202
+  C .3497 .2983 .0202
+  C .3599 .536 .7934
+  C .3599 .964 .2934
+  C .3651 .5616 .2053
+  C .3651 .9384 .7053
+  C .3677 .1793 .6186
+  C .3677 .3207 .1186
+  C .3711 .7081 .0646
+  C .3711 .7919 .5646
+  C .3814 .6323 .8207
+  C .3814 .8677 .3207
+  C .3878 .0371 .7236
+  C .3878 .4629 .2236
+  C .399 .7294 .9675
+  C .399 .7706 .4675
+  C .4037 .159 .329
+  C .4037 .341 .829
+  C .4354 .6289 .2081
+  C .4354 .8711 .7081
+  C .4364 .2439 .4808
+  C .4364 .2561 .9808
+  C .4384 .7053 .1349
+  C .4384 .7947 .6349
+  C .446 .0061 .2533
+  C .446 .4939 .7533
+  C .4629 .2236 .3878
+  C .4629 .2764 .8878
+  C .464 .2066 .6401
+  C .464 .2934 .1401
+  C .4675 .101 .2706
+  C .4675 .399 .7706
+  C .4798 .6503 .7983
+  C .4798 .8497 .2983
+  C .4808 .0636 .7439
+  C .4808 .4364 .2439
+  C .4939 .7467 .946
+  C .4939 .7533 .446
+  C .5061 .2467 .554
+  C .5061 .2533 .054
+  C .5192 .5636 .7561
+  C .5192 .9364 .2561
+  C .5202 .1503 .7017
+  C .5202 .3497 .2017
+  C .5325 .601 .2294
+  C .5325 .899 .7294
+  C .536 .7066 .8599
+  C .536 .7934 .3599
+  C .5371 .7236 .1122
+  C .5371 .7764 .6122
+  C .554 .5061 .2467
+  C .554 .9939 .7467
+  C .5616 .2053 .3651
+  C .5616 .2947 .8651
+  C .5636 .7439 .0192
+  C .5636 .7561 .5192
+  C .5646 .1289 .2919
+  C .5646 .3711 .7919
+  C .5963 .659 .171
+  C .5963 .841 .671
+  C .601 .2294 .5325
+  C .601 .2706 .0325
+  C .6122 .5371 .7764
+  C .6122 .9629 .2764
+  C .6186 .1323 .6793
+  C .6186 .3677 .1793
+  C .6289 .2081 .4354
+  C .6289 .2919 .9354
+  C .6323 .6793 .8814
+  C .6323 .8207 .3814
+  C .6349 .0616 .2947
+  C .6349 .4384 .7947
+  C .6401 .036 .7066
+  C .6401 .464 .2066
+  C .6503 .7017 .9798
+  C .6503 .7983 .4798
+  C .659 .171 .5963
+  C .659 .329 .0963
+  C .671 .5963 .841
+  C .671 .9037 .341
+  C .6793 .6186 .1323
+  C .6793 .8814 .6323
+  C .7017 .5202 .1503
+  C .7017 .9798 .6503
+  C .7053 .1349 .4384
+  C .7053 .3651 .9384
+  C .7066 .6401 .036
+  C .7066 .8599 .536
+  C .7081 .0646 .3711
+  C .7081 .4354 .8711
+  C .7236 .1122 .5371
+  C .7236 .3878 .0371
+  C .7294 .5325 .899
+  C .7294 .9675 .399
+  C .7439 .0192 .5636
+  C .7439 .4808 .0636
+  C .7467 .554 .9939
+  C .7467 .946 .4939
+  C .7533 .054 .9939
+  C .7533 .446 .4939
+  C .7561 .5192 .5636
+  C .7561 .9808 .0636
+  C .7706 .0325 .899
+  C .7706 .4675 .399
+  C .7764 .6122 .5371
+  C .7764 .8878 .0371
+  C .7919 .5646 .3711
+  C .7919 .9354 .8711
+  C .7934 .1401 .036
+  C .7934 .3599 .536
+  C .7947 .6349 .4384
+  C .7947 .8651 .9384
+  C .7983 .0202 .1503
+  C .7983 .4798 .6503
+  C .8207 .1186 .1323
+  C .8207 .3814 .6323
+  C .829 .0963 .841
+  C .829 .4037 .341
+  C .841 .671 .5963
+  C .841 .829 .0963
+  C .8497 .2017 .9798
+  C .8497 .2983 .4798
+  C .8599 .536 .7066
+  C .8599 .964 .2066
+  C .8651 .5616 .2947
+  C .8651 .9384 .7947
+  C .8677 .1793 .8814
+  C .8677 .3207 .3814
+  C .8711 .7081 .4354
+  C .8711 .7919 .9354
+  C .8814 .6323 .6793
+  C .8814 .8677 .1793
+  C .8878 .0371 .7764
+  C .8878 .4629 .2764
+  C .899 .7294 .5325
+  C .899 .7706 .0325
+  C .9037 .159 .171
+  C .9037 .341 .671
+  C .9354 .6289 .2919
+  C .9354 .8711 .7919
+  C .9364 .2439 .0192
+  C .9364 .2561 .5192
+  C .9384 .7053 .3651
+  C .9384 .7947 .8651
+  C .946 .0061 .2467
+  C .946 .4939 .7467
+  C .9629 .2236 .1122
+  C .9629 .2764 .6122
+  C .964 .2066 .8599
+  C .964 .2934 .3599
+  C .9675 .101 .2294
+  C .9675 .399 .7294
+  C .9798 .6503 .7017
+  C .9798 .8497 .2017
+  C .9808 .0636 .7561
+  C .9808 .4364 .2561
+  C .9939 .7467 .554
+  C .9939 .7533 .054
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element C
+  fraction 1
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_Cd_sg194_cod9008490.ncmat b/mcstas-comps/data/autogen_Cd_sg194_cod9008490.ncmat
new file mode 100644
index 000000000..9d293c503
--- /dev/null
+++ b/mcstas-comps/data/autogen_Cd_sg194_cod9008490.ncmat
@@ -0,0 +1,42 @@
+NCMAT v7
+#
+# Cd (hexagonal, SG-194)
+#
+# Atoms per unit cell: 2xCd
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Second edition. Interscience Publishers, New York, New York
+#    Hexagonal closest packed, hcp, structure"
+#   Wyckoff, R. W. G. [Crystal Structures, 1963]
+#   Crystallography Open Database entry 9008490
+#   https://www.crystallography.net/cod/9008490.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : Fractional coordinate (0.33333,0.66667,0.25) interpreted as special position (0.333333333333333,0.666666666666667,0.25) to avoid numerical precision issues
+#
+# WARNING: Fallback (dummy) Debye temperature value was used for 1 atom!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 2.97887 !! 5.61765
+  angles 90 90 120
+@SPACEGROUP
+  194
+@ATOMPOSITIONS
+  Cd 1/3 2/3 1/4
+  Cd 2/3 1/3 3/4
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Cd
+  fraction 1
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_Cs_sg229_cod9011011.ncmat b/mcstas-comps/data/autogen_Cs_sg229_cod9011011.ncmat
new file mode 100644
index 000000000..9438520db
--- /dev/null
+++ b/mcstas-comps/data/autogen_Cs_sg229_cod9011011.ncmat
@@ -0,0 +1,40 @@
+NCMAT v7
+#
+# Cs (cubic, SG-229)
+#
+# Atoms per unit cell: 2xCs
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "X-ray study of the alkali metals at low temperatures
+#    Locality: synthetic
+#    Sample: at T = 78 K
+#    Note: lattice parameters are average of 6 values"
+#   Barrett, C. S. [Acta Crystallographica, 1956]
+#   DOI: https://dx.doi.org/10.1107/S0365110X56001790
+#   Crystallography Open Database entry 9011011
+#   https://www.crystallography.net/cod/9011011.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature value was used for 1 atom!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 6.067
+@SPACEGROUP
+  229
+@ATOMPOSITIONS
+  Cs 0 0 0
+  Cs 1/2 1/2 1/2
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Cs
+  fraction 1
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_Fe2O3_sg167_cod9000139.ncmat b/mcstas-comps/data/autogen_Fe2O3_sg167_cod9000139.ncmat
new file mode 100644
index 000000000..1033d0ae6
--- /dev/null
+++ b/mcstas-comps/data/autogen_Fe2O3_sg167_cod9000139.ncmat
@@ -0,0 +1,79 @@
+NCMAT v7
+#
+# Fe2O3 (trigonal, SG-167)
+#
+# Atoms per unit cell: 12xFe+18xO
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Refinement of the hematite structure"
+#   Blake, R. L., et al. [American Mineralogist, 1966]
+#   Crystallography Open Database entry 9000139
+#   https://www.crystallography.net/cod/9000139.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : SG-167 available in multiple choices ("R -3 c:H", "R -3 c:R") and which one was not encoded explicitly in the _space_group_name_H-M_alt CIF field. Consider overriding the space group explicitly when loading this file.
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Fe" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for Fe ignored (u11=0.00772, u12=0.00386, u13=0, u22=0.00772, u23=0, u33=0.00279)
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "O" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : Anisotropic displacement for O ignored (u11=0.00656, u12=0.00405, u13=0.00177, u22=0.008, u23=0.00365, u33=0.00442)
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 2 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 5.038 !! 13.772
+  angles 90 90 120
+@SPACEGROUP
+  167
+@ATOMPOSITIONS
+  Fe 0 0 .1447
+  Fe 0 0 .3553
+  Fe 0 0 .6447
+  Fe 0 0 .8553
+  Fe 1/3 2/3 .02196666666666667
+  Fe 1/3 2/3 .31136666666666667
+  Fe 1/3 2/3 .52196666666666667
+  Fe 1/3 2/3 .81136666666666667
+  Fe 2/3 1/3 .18863333333333333
+  Fe 2/3 1/3 .47803333333333333
+  Fe 2/3 1/3 .68863333333333333
+  Fe 2/3 1/3 .97803333333333333
+  O 0 .3059 1/4
+  O 0 .6941 3/4
+  O .02743333333333333 .36076666666666667 11/12
+  O .02743333333333333 2/3 5/12
+  O .3059 0 1/4
+  O .3059 .3059 3/4
+  O 1/3 .36076666666666667 5/12
+  O 1/3 .97256666666666667 11/12
+  O .36076666666666667 .02743333333333333 7/12
+  O .36076666666666667 1/3 1/12
+  O .63923333333333333 2/3 11/12
+  O .63923333333333333 .97256666666666667 5/12
+  O 2/3 .02743333333333333 1/12
+  O 2/3 .63923333333333333 7/12
+  O .6941 0 3/4
+  O .6941 .6941 1/4
+  O .97256666666666667 1/3 7/12
+  O .97256666666666667 .63923333333333333 1/12
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Fe
+  fraction 2/5
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 3/5
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_Fe3O4_sg227_cod9000926.ncmat b/mcstas-comps/data/autogen_Fe3O4_sg227_cod9000926.ncmat
new file mode 100644
index 000000000..00e4fecd7
--- /dev/null
+++ b/mcstas-comps/data/autogen_Fe3O4_sg227_cod9000926.ncmat
@@ -0,0 +1,113 @@
+NCMAT v7
+#
+# Fe3O4 (cubic, SG-227)
+#
+# Atoms per unit cell: 24xFe+32xO
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Crystal structure and cation distribution in titanomagnetites (Fe3-xTixO4)
+#    MT100-1350"
+#   Wechsler, B. A., et al. [American Mineralogist, 1984]
+#   Crystallography Open Database entry 9000926
+#   https://www.crystallography.net/cod/9000926.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : SG-227 available in multiple choices ("F d -3 m:1", "F d -3 m:2") and which one was not encoded explicitly in the _space_group_name_H-M_alt CIF field. Consider overriding the space group explicitly when loading this file.
+#   NCrystalUserWarning : Structure received major corrections by spglib (at the 41.4578% level)
+#   (2x) NCrystalUserWarning :  ignoring uiso info present in CIF input for "Fe" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "O" since uiso_temperature parameter value is not provided
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 3 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 8.3958
+@SPACEGROUP
+  227
+@ATOMPOSITIONS
+  O .1203 .1203 .8797
+  O .1203 .3797 .6203
+  O .1203 .6203 .3797
+  O .1203 .8797 .1203
+  O .1297 .1297 .3703
+  O .1297 .3703 .1297
+  O .1297 .6297 .8703
+  O .1297 .8703 .6297
+  O .3703 .1297 .1297
+  O .3703 .3703 .3703
+  O .3703 .6297 .6297
+  O .3703 .8703 .8703
+  O .3797 .1203 .6203
+  O .3797 .3797 .8797
+  O .3797 .6203 .1203
+  O .3797 .8797 .3797
+  O .6203 .1203 .3797
+  O .6203 .3797 .1203
+  O .6203 .6203 .8797
+  O .6203 .8797 .6203
+  O .6297 .1297 .8703
+  O .6297 .3703 .6297
+  O .6297 .6297 .3703
+  O .6297 .8703 .1297
+  O .8703 .1297 .6297
+  O .8703 .3703 .8703
+  O .8703 .6297 .1297
+  O .8703 .8703 .3703
+  O .8797 .1203 .1203
+  O .8797 .3797 .3797
+  O .8797 .6203 .6203
+  O .8797 .8797 .8797
+  X1 0 0 1/2
+  X1 0 1/2 0
+  X1 1/4 1/4 3/4
+  X1 1/4 3/4 1/4
+  X1 1/2 0 0
+  X1 1/2 1/2 1/2
+  X1 3/4 1/4 1/4
+  X1 3/4 3/4 3/4
+  X2 1/8 1/8 1/8
+  X2 1/8 3/8 3/8
+  X2 1/8 5/8 5/8
+  X2 1/8 7/8 7/8
+  X2 3/8 1/8 3/8
+  X2 3/8 3/8 1/8
+  X2 3/8 5/8 7/8
+  X2 3/8 7/8 5/8
+  X2 5/8 1/8 5/8
+  X2 5/8 3/8 7/8
+  X2 5/8 5/8 1/8
+  X2 5/8 7/8 3/8
+  X2 7/8 1/8 7/8
+  X2 7/8 3/8 5/8
+  X2 7/8 5/8 3/8
+  X2 7/8 7/8 1/8
+@ATOMDB
+  X1 is Fe
+  X2 is Fe
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X1
+  fraction 1/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X2
+  fraction 2/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 4/7
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_Fe5O12Y3_sg230_cod1008628.ncmat b/mcstas-comps/data/autogen_Fe5O12Y3_sg230_cod1008628.ncmat
new file mode 100644
index 000000000..de729733d
--- /dev/null
+++ b/mcstas-comps/data/autogen_Fe5O12Y3_sg230_cod1008628.ncmat
@@ -0,0 +1,208 @@
+NCMAT v7
+#
+# Fe5O12Y3 (cubic, SG-230)
+#
+# Atoms per unit cell: 40xFe+96xO+24xY
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Etude par diffraction de neutrons du grenat ferrimagnetique Y~3~ Fe~5~
+#   O~12~"
+#   Bertaut, F, et al. [Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
+#   (1884 - 1965), 1956]
+#   Crystallography Open Database entry 1008628
+#   https://www.crystallography.net/cod/1008628.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 3 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  cubic 12.376
+@SPACEGROUP
+  230
+@ATOMPOSITIONS
+  Fe 0 0 0
+  Fe 0 0 1/2
+  Fe 0 1/4 3/8
+  Fe 0 1/4 7/8
+  Fe 0 1/2 0
+  Fe 0 1/2 1/2
+  Fe 0 3/4 1/8
+  Fe 0 3/4 5/8
+  Fe 1/8 0 3/4
+  Fe 1/8 1/2 1/4
+  Fe 1/4 1/8 1/2
+  Fe 1/4 1/4 1/4
+  Fe 1/4 1/4 3/4
+  Fe 1/4 3/8 0
+  Fe 1/4 5/8 1/2
+  Fe 1/4 3/4 1/4
+  Fe 1/4 3/4 3/4
+  Fe 1/4 7/8 0
+  Fe 3/8 0 1/4
+  Fe 3/8 1/2 3/4
+  Fe 1/2 0 0
+  Fe 1/2 0 1/2
+  Fe 1/2 1/4 1/8
+  Fe 1/2 1/4 5/8
+  Fe 1/2 1/2 0
+  Fe 1/2 1/2 1/2
+  Fe 1/2 3/4 3/8
+  Fe 1/2 3/4 7/8
+  Fe 5/8 0 3/4
+  Fe 5/8 1/2 1/4
+  Fe 3/4 1/8 0
+  Fe 3/4 1/4 1/4
+  Fe 3/4 1/4 3/4
+  Fe 3/4 3/8 1/2
+  Fe 3/4 5/8 0
+  Fe 3/4 3/4 1/4
+  Fe 3/4 3/4 3/4
+  Fe 3/4 7/8 1/2
+  Fe 7/8 0 1/4
+  Fe 7/8 1/2 3/4
+  O .029 .054 .648
+  O .029 .446 .148
+  O .029 .554 .352
+  O .029 .946 .852
+  O .054 .148 .971
+  O .054 .352 .471
+  O .054 .648 .029
+  O .054 .852 .529
+  O .102 .196 .279
+  O .102 .304 .779
+  O .102 .696 .721
+  O .102 .804 .221
+  O .148 .029 .446
+  O .148 .471 .946
+  O .148 .529 .554
+  O .148 .971 .054
+  O .196 .221 .602
+  O .196 .279 .102
+  O .196 .721 .398
+  O .196 .779 .898
+  O .221 .102 .804
+  O .221 .398 .304
+  O .221 .602 .196
+  O .221 .898 .696
+  O .279 .102 .196
+  O .279 .398 .696
+  O .279 .602 .804
+  O .279 .898 .304
+  O .304 .221 .398
+  O .304 .279 .898
+  O .304 .721 .602
+  O .304 .779 .102
+  O .352 .029 .554
+  O .352 .471 .054
+  O .352 .529 .446
+  O .352 .971 .946
+  O .398 .196 .721
+  O .398 .304 .221
+  O .398 .696 .279
+  O .398 .804 .779
+  O .446 .148 .029
+  O .446 .352 .529
+  O .446 .648 .971
+  O .446 .852 .471
+  O .471 .054 .352
+  O .471 .446 .852
+  O .471 .554 .648
+  O .471 .946 .148
+  O .529 .054 .852
+  O .529 .446 .352
+  O .529 .554 .148
+  O .529 .946 .648
+  O .554 .148 .529
+  O .554 .352 .029
+  O .554 .648 .471
+  O .554 .852 .971
+  O .602 .196 .221
+  O .602 .304 .721
+  O .602 .696 .779
+  O .602 .804 .279
+  O .648 .029 .054
+  O .648 .471 .554
+  O .648 .529 .946
+  O .648 .971 .446
+  O .696 .221 .898
+  O .696 .279 .398
+  O .696 .721 .102
+  O .696 .779 .602
+  O .721 .102 .696
+  O .721 .398 .196
+  O .721 .602 .304
+  O .721 .898 .804
+  O .779 .102 .304
+  O .779 .398 .804
+  O .779 .602 .696
+  O .779 .898 .196
+  O .804 .221 .102
+  O .804 .279 .602
+  O .804 .721 .898
+  O .804 .779 .398
+  O .852 .029 .946
+  O .852 .471 .446
+  O .852 .529 .054
+  O .852 .971 .554
+  O .898 .196 .779
+  O .898 .304 .279
+  O .898 .696 .221
+  O .898 .804 .721
+  O .946 .148 .471
+  O .946 .352 .971
+  O .946 .648 .529
+  O .946 .852 .029
+  O .971 .054 .148
+  O .971 .446 .648
+  O .971 .554 .852
+  O .971 .946 .352
+  Y 0 1/4 1/8
+  Y 0 1/4 5/8
+  Y 0 3/4 3/8
+  Y 0 3/4 7/8
+  Y 1/8 0 1/4
+  Y 1/8 1/2 3/4
+  Y 1/4 1/8 0
+  Y 1/4 3/8 1/2
+  Y 1/4 5/8 0
+  Y 1/4 7/8 1/2
+  Y 3/8 0 3/4
+  Y 3/8 1/2 1/4
+  Y 1/2 1/4 3/8
+  Y 1/2 1/4 7/8
+  Y 1/2 3/4 1/8
+  Y 1/2 3/4 5/8
+  Y 5/8 0 1/4
+  Y 5/8 1/2 3/4
+  Y 3/4 1/8 1/2
+  Y 3/4 3/8 0
+  Y 3/4 5/8 1/2
+  Y 3/4 7/8 0
+  Y 7/8 0 3/4
+  Y 7/8 1/2 1/4
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Fe
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 3/5
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Y
+  fraction 3/20
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_FeHO2_sg62_cod7720757.ncmat b/mcstas-comps/data/autogen_FeHO2_sg62_cod7720757.ncmat
new file mode 100644
index 000000000..42349c983
--- /dev/null
+++ b/mcstas-comps/data/autogen_FeHO2_sg62_cod7720757.ncmat
@@ -0,0 +1,80 @@
+NCMAT v7
+#
+# FeHO2 (orthorombic, SG-62)
+#
+# Atoms per unit cell: 4xFe+4xH+8xO
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Refining hydrogen positions in α-FeOOH through combined neutron
+#    diffraction and computational techniques."
+#   Nambu, Yusuke, et al. [Dalton transactions (Cambridge, England : 2003), 2026]
+#   DOI: https://dx.doi.org/10.1039/d5dt00217f
+#   Crystallography Open Database entry 7720757
+#   https://www.crystallography.net/cod/7720757.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# Notice: The following WARNINGS were emitted when loading the CIF data:
+#
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "Fe" since uiso_temperature parameter value is not provided
+#   NCrystalUserWarning : ignoring uiso info present in CIF input for "H" since uiso_temperature parameter value is not provided
+#   (2x) NCrystalUserWarning :  ignoring uiso info present in CIF input for "O" since uiso_temperature parameter value is not provided
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 4 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 9.9444 3.01795 4.59856
+  angles 90 90 90
+@SPACEGROUP
+  62
+@ATOMPOSITIONS
+  Fe .14735 3/4 .9512
+  Fe .35265 1/4 .4512
+  Fe .64735 3/4 .5488
+  Fe .85265 1/4 .0488
+  H .0826 1/4 .4081
+  H .4174 3/4 .9081
+  H .5826 1/4 .0919
+  H .9174 3/4 .5919
+  X1 .2023 1/4 .7026
+  X1 .2977 3/4 .2026
+  X1 .7023 1/4 .7974
+  X1 .7977 3/4 .2974
+  X2 .0514 1/4 .204
+  X2 .4486 3/4 .704
+  X2 .5514 1/4 .296
+  X2 .9486 3/4 .796
+@ATOMDB
+  X1 is O
+  X2 is O
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Fe
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element H
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X1
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element X2
+  fraction 1/4
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/data/autogen_FeLiO4P_sg62_cod2100916.ncmat b/mcstas-comps/data/autogen_FeLiO4P_sg62_cod2100916.ncmat
new file mode 100644
index 000000000..9573d6d9b
--- /dev/null
+++ b/mcstas-comps/data/autogen_FeLiO4P_sg62_cod2100916.ncmat
@@ -0,0 +1,83 @@
+NCMAT v7
+#
+# FeLiO4P (orthorombic, SG-62)
+#
+# Atoms per unit cell: 4xFe+4xLi+16xO+4xP
+#
+# Structure converted (with NCrystal.cifutils module) from:
+#
+#   "Multipole analysis of the electron density in triphylite, LiFePO~4~,
+#    using X-ray diffraction data"
+#   Streltsov, V. A., et al. [Acta Crystallographica Section B, 1993]
+#   DOI: https://dx.doi.org/10.1107/S0108768192004701
+#   Crystallography Open Database entry 2100916
+#   https://www.crystallography.net/cod/2100916.html
+#
+# IMPORTANT NOTICE: This is a mostly automatic conversion which has not been
+#                   verified!  In particular the @DYNINFO sections might need
+#                   post-editing. Before distributing this file to other people,
+#                   please review this, amend the comments here to document,
+#                   anything done, and remove this notice.
+#
+# WARNING: Fallback (dummy) Debye temperature values were used for 4 atoms!
+#
+# NOTICE: crystal structure was verified with spglib to be self-consistent.
+#
+@CELL
+  lengths 10.332 6.01 4.692
+  angles 90 90 90
+@SPACEGROUP
+  62
+@ATOMPOSITIONS
+  Fe .21778 3/4 .47472
+  Fe .28222 1/4 .97472
+  Fe .71778 3/4 .02528
+  Fe .78222 1/4 .52528
+  Li 0 0 0
+  Li 0 1/2 0
+  Li 1/2 0 1/2
+  Li 1/2 1/2 1/2
+  O .0429 3/4 .706
+  O .09678 1/4 .7428
+  O .16558 .04646 .2848
+  O .16558 .45354 .2848
+  O .33442 .54646 .7848
+  O .33442 .95354 .7848
+  O .40322 3/4 .2428
+  O .4571 1/4 .206
+  O .5429 3/4 .794
+  O .59678 1/4 .7572
+  O .66558 .04646 .2152
+  O .66558 .45354 .2152
+  O .83442 .54646 .7152
+  O .83442 .95354 .7152
+  O .90322 3/4 .2572
+  O .9571 1/4 .294
+  P .09486 1/4 .4182
+  P .40514 3/4 .9182
+  P .59486 1/4 .0818
+  P .90514 3/4 .5818
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Fe
+  fraction 1/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element Li
+  fraction 1/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element O
+  fraction 4/7
+  type vdosdebye
+  debye_temp 300
+@DYNINFO
+  # WARNING: Using fallback Debye temperature value!
+  element P
+  fraction 1/7
+  type vdosdebye
+  debye_temp 300
diff --git a/mcstas-comps/examples/ESS/ESS_Testbeamline_HZB_V20/ESS_Testbeamline_HZB_V20.instr b/mcstas-comps/examples/ESS/ESS_Testbeamline_HZB_V20/ESS_Testbeamline_HZB_V20.instr
index a01b5f31b..6ba51c97e 100644
--- a/mcstas-comps/examples/ESS/ESS_Testbeamline_HZB_V20/ESS_Testbeamline_HZB_V20.instr
+++ b/mcstas-comps/examples/ESS/ESS_Testbeamline_HZB_V20/ESS_Testbeamline_HZB_V20.instr
@@ -652,7 +652,7 @@ ROTATED (0, 0, 0) RELATIVE origin
 
 SPLIT 100
 COMPONENT Fealpha = PowderN(
-  reflections = "Fe.laz", radius=0.006, yheight=0.08,
+  reflections = "stdlib::Fe_sg229_Iron-alpha.ncmat", radius=0.006, yheight=0.08,
  Vc =  2.867*2.867*2.867, p_inc=0.1,  Strain=0,
   barns = 1, d_phi=10, p_transmit=0.1)
  AT (0, 0, 0) RELATIVE arm_sample
diff --git a/mcstas-comps/examples/FRMII/FRMII_SPODI/FRMII_SPODI.instr b/mcstas-comps/examples/FRMII/FRMII_SPODI/FRMII_SPODI.instr
index 848abb5dd..616fc5a8e 100644
--- a/mcstas-comps/examples/FRMII/FRMII_SPODI/FRMII_SPODI.instr
+++ b/mcstas-comps/examples/FRMII/FRMII_SPODI/FRMII_SPODI.instr
@@ -201,7 +201,7 @@ COMPONENT div_sample = Divergence_monitor(
 
 // Sample holder
 SPLIT NSplitHolder COMPONENT sample_holder = PowderN(
-  reflections="V.lau", radius=Rsample+0.51e-3, yheight=Hsample,
+  reflections="stdlib::V_sg229.ncmat", radius=Rsample+0.51e-3, yheight=Hsample,
   concentric=1, thickness=0.5e-3, p_interact=0.1, d_phi=cone_angle)
 WHEN (Holder) AT (0, 0, L2) RELATIVE spodi_beam
 
diff --git a/mcstas-comps/examples/FRMII/FRMII_SPODI_MULTI/FRMII_SPODI_MULTI.instr b/mcstas-comps/examples/FRMII/FRMII_SPODI_MULTI/FRMII_SPODI_MULTI.instr
index b0e07021c..434d49d96 100644
--- a/mcstas-comps/examples/FRMII/FRMII_SPODI_MULTI/FRMII_SPODI_MULTI.instr
+++ b/mcstas-comps/examples/FRMII/FRMII_SPODI_MULTI/FRMII_SPODI_MULTI.instr
@@ -206,7 +206,7 @@ COMPONENT div_sample = Divergence_monitor(
 
 // Sample holder
 SPLIT NSplitHolder COMPONENT sample_holder = PowderN(
-  reflections="V.lau", radius=Rsample+0.51e-3, yheight=Hsample,
+  reflections="stdlib::V_sg229.ncmat", radius=Rsample+0.51e-3, yheight=Hsample,
   concentric=1, thickness=0.5e-3, p_interact=0.1, d_phi=cone_angle)
 WHEN (Holder) AT (0, 0, L2) RELATIVE spodi_beam
 
diff --git a/mcstas-comps/examples/ILL/ILL_D2B/ILL_D2B.instr b/mcstas-comps/examples/ILL/ILL_D2B/ILL_D2B.instr
index 43f49e060..4fbb4b65e 100644
--- a/mcstas-comps/examples/ILL/ILL_D2B/ILL_D2B.instr
+++ b/mcstas-comps/examples/ILL/ILL_D2B/ILL_D2B.instr
@@ -243,7 +243,7 @@ COMPONENT D2B_Sample_Lambda = Monitor_nD(
 SPLIT COMPONENT Arm_Sample = Arm()
   AT (0, 0, L2) RELATIVE mono_out
 
-COMPONENT Container_in = PowderN(reflections="V.lau", radius = 0.0025+0.00051, thickness = 0.0005, yheight = 0.04,
+COMPONENT Container_in = PowderN(reflections="stdlib::V_sg229.ncmat", radius = 0.0025+0.00051, thickness = 0.0005, yheight = 0.04,
                          concentric = 1, p_interact=0.1, d_phi=RAD2DEG*atan2(Dheight+0.05,L3))
   AT (0, 0, 0) RELATIVE Arm_Sample
 
diff --git a/mcstas-comps/examples/ILL/ILL_D2B_noenv/ILL_D2B_noenv.instr b/mcstas-comps/examples/ILL/ILL_D2B_noenv/ILL_D2B_noenv.instr
index a9148ae8b..5880e8c02 100644
--- a/mcstas-comps/examples/ILL/ILL_D2B_noenv/ILL_D2B_noenv.instr
+++ b/mcstas-comps/examples/ILL/ILL_D2B_noenv/ILL_D2B_noenv.instr
@@ -243,7 +243,7 @@ COMPONENT D2B_Sample_Lambda = Monitor_nD(
 SPLIT COMPONENT Arm_Sample = Arm()
   AT (0, 0, L2) RELATIVE mono_out
 
-  /*COMPONENT Container_in = PowderN(reflections="V.laz", radius = 0.0025+0.00051, thickness = 0.0005, yheight = 0.04,
+  /*COMPONENT Container_in = PowderN(reflections="stdlib::V_sg229.ncmat", radius = 0.0025+0.00051, thickness = 0.0005, yheight = 0.04,
                          concentric = 1, p_interact=0.1, d_phi=RAD2DEG*atan2(Dheight+0.05,L3))
 			 AT (0, 0, 0) RELATIVE Arm_Sample*/
 
diff --git a/mcstas-comps/examples/ILL/ILL_H22_D1A/ILL_H22_D1A.instr b/mcstas-comps/examples/ILL/ILL_H22_D1A/ILL_H22_D1A.instr
index 83dfc9548..64ca4ad4f 100644
--- a/mcstas-comps/examples/ILL/ILL_H22_D1A/ILL_H22_D1A.instr
+++ b/mcstas-comps/examples/ILL/ILL_H22_D1A/ILL_H22_D1A.instr
@@ -151,7 +151,7 @@ EXTEND %{
 
 COMPONENT Environment_in=PowderN(
   radius = 0.05, yheight = 0.1, thickness=0.002,
-  reflections="Al.laz", concentric=1, d_phi=RAD2DEG*atan2(0.5,L3),
+  reflections="stdlib::Al_sg225.ncmat", concentric=1, d_phi=RAD2DEG*atan2(0.5,L3),
   p_transmit=0.95, p_inc=0, barns=1)
   AT (0, 0, 0) RELATIVE SamplePos
 EXTEND %{
diff --git a/mcstas-comps/examples/ILL/ILL_H22_D1A_noenv/ILL_H22_D1A_noenv.instr b/mcstas-comps/examples/ILL/ILL_H22_D1A_noenv/ILL_H22_D1A_noenv.instr
index c134664e7..6805c0c5d 100644
--- a/mcstas-comps/examples/ILL/ILL_H22_D1A_noenv/ILL_H22_D1A_noenv.instr
+++ b/mcstas-comps/examples/ILL/ILL_H22_D1A_noenv/ILL_H22_D1A_noenv.instr
@@ -151,7 +151,7 @@ EXTEND %{
 /*
 COMPONENT Environment_in=PowderN(
   radius = 0.05, yheight = 0.1, thickness=0.002,
-  reflections="Al.laz", concentric=1, d_phi=RAD2DEG*atan2(0.5,L3),
+  reflections="stdlib::Al_sg225.ncmat", concentric=1, d_phi=RAD2DEG*atan2(0.5,L3),
   p_transmit=0.95, p_inc=0, barns=1)
   AT (0, 0, 0) RELATIVE SamplePos
 EXTEND %{
diff --git a/mcstas-comps/examples/ILL/ILL_H22_D1B/ILL_H22_D1B.instr b/mcstas-comps/examples/ILL/ILL_H22_D1B/ILL_H22_D1B.instr
index 5e21acc23..6d8ae989c 100644
--- a/mcstas-comps/examples/ILL/ILL_H22_D1B/ILL_H22_D1B.instr
+++ b/mcstas-comps/examples/ILL/ILL_H22_D1B/ILL_H22_D1B.instr
@@ -222,7 +222,7 @@ EXTEND %{
 /* Se fuerza que la difraccion se concentre en el detector, para aumentar la eficiencia.   */
 
 
-COMPONENT Cryo_1 = PowderN(reflections="Al.laz",
+COMPONENT Cryo_1 = PowderN(reflections="stdlib::Al_sg225.ncmat",
     radius = 0.061, thickness = 0.001, yheight = 0.10,
     concentric = 1, d_phi=RAD2DEG*atan(R_h/L3),
     p_inc=Inc_Cryo, p_transmit=Trans_Cryo)
diff --git a/mcstas-comps/examples/ILL/ILL_H22_D1B_noenv/ILL_H22_D1B_noenv.instr b/mcstas-comps/examples/ILL/ILL_H22_D1B_noenv/ILL_H22_D1B_noenv.instr
index c7a07ba2b..bfdcc44bf 100644
--- a/mcstas-comps/examples/ILL/ILL_H22_D1B_noenv/ILL_H22_D1B_noenv.instr
+++ b/mcstas-comps/examples/ILL/ILL_H22_D1B_noenv/ILL_H22_D1B_noenv.instr
@@ -215,7 +215,7 @@ EXTEND %{
 /* Se fuerza que la difraccion se concentre en el detector, para aumentar la eficiencia.   */
 
 
-/* COMPONENT Cryo_1 = PowderN(reflections="Al.laz", */
+/* COMPONENT Cryo_1 = PowderN(reflections="stdlib::Al_sg225.ncmat", */
 /*     radius = 0.061, thickness = 0.001, yheight = 0.10, */
 /*     concentric = 1, d_phi=RAD2DEG*atan(R_h/L3), */
 /*     p_inc=Inc_Cryo, p_transmit=Trans_Cryo) */
diff --git a/mcstas-comps/examples/ILL/ILL_H22_VIVALDI/ILL_H22_VIVALDI.instr b/mcstas-comps/examples/ILL/ILL_H22_VIVALDI/ILL_H22_VIVALDI.instr
index 71c00ef72..b840e8cec 100644
--- a/mcstas-comps/examples/ILL/ILL_H22_VIVALDI/ILL_H22_VIVALDI.instr
+++ b/mcstas-comps/examples/ILL/ILL_H22_VIVALDI/ILL_H22_VIVALDI.instr
@@ -116,7 +116,7 @@ EXTEND %{
 
 COMPONENT Environment_in=PowderN(
   radius = 0.05, yheight = 0.1, thickness=0.002,
-  reflections="Al.laz", concentric=1, d_phi=RAD2DEG*atan2(0.5,L3),
+  reflections="stdlib::Al_sg225.ncmat", concentric=1, d_phi=RAD2DEG*atan2(0.5,L3),
   p_transmit=0.95, p_inc=0, barns=1)
   AT (0, 0, 0) RELATIVE SamplePos
 EXTEND %{
diff --git a/mcstas-comps/examples/ILL/ILL_H5/ILL_H5.instr b/mcstas-comps/examples/ILL/ILL_H5/ILL_H5.instr
index 9c1c97e32..b0bffbb52 100755
--- a/mcstas-comps/examples/ILL/ILL_H5/ILL_H5.instr
+++ b/mcstas-comps/examples/ILL/ILL_H5/ILL_H5.instr
@@ -208,7 +208,7 @@ COMPONENT HCS = Source_gen(
   AT (0, 0, 0) RELATIVE Origin
 
 COMPONENT HCS_Al  = PowderN(
-  reflections="Al.laz", xwidth=0.17, yheight=0.12, zdepth=Al_Thickness, p_interact=0.05, p_inc=0.005, p_transmit=0.9450, d_phi=10)
+  reflections="stdlib::Al_sg225.ncmat", xwidth=0.17, yheight=0.12, zdepth=Al_Thickness, p_interact=0.05, p_inc=0.005, p_transmit=0.9450, d_phi=10)
 AT (0,0,0.21) RELATIVE HCS
 
 COMPONENT COPY(HCS_Al) = COPY(HCS_Al)
diff --git a/mcstas-comps/examples/ILL/ILL_H512_D22/ILL_H512_D22.instr b/mcstas-comps/examples/ILL/ILL_H512_D22/ILL_H512_D22.instr
index a67086152..903bd7326 100644
--- a/mcstas-comps/examples/ILL/ILL_H512_D22/ILL_H512_D22.instr
+++ b/mcstas-comps/examples/ILL/ILL_H512_D22/ILL_H512_D22.instr
@@ -99,7 +99,7 @@ COMPONENT HCS = Source_gen(
   AT (0, 0, 0) RELATIVE Origin
 
 COMPONENT HCS_Al  = PowderN(
-    reflections="Al.laz", xwidth=0.17, yheight=0.12, zdepth=Al_Thickness, p_inc=0.005, p_transmit=0.9450, p_interact=0.05, d_phi=10)
+    reflections="stdlib::Al_sg225.ncmat", xwidth=0.17, yheight=0.12, zdepth=Al_Thickness, p_inc=0.005, p_transmit=0.9450, p_interact=0.05, d_phi=10)
 AT (0,0,0.21) RELATIVE HCS
 
 COMPONENT COPY(HCS_Al) = COPY(HCS_Al)
diff --git a/mcstas-comps/examples/ILL/ILL_H53_D16/ILL_H53_D16.instr b/mcstas-comps/examples/ILL/ILL_H53_D16/ILL_H53_D16.instr
index de2c4fab5..81b75195b 100644
--- a/mcstas-comps/examples/ILL/ILL_H53_D16/ILL_H53_D16.instr
+++ b/mcstas-comps/examples/ILL/ILL_H53_D16/ILL_H53_D16.instr
@@ -186,14 +186,14 @@ EXTEND %{
 %}
 
 COMPONENT Det_input = PowderN(
-  reflections="Al.lau", radius=RadiusDet, thickness=DetEthick, concentric=1, p_transmit=0.8, p_inc=0.05)
+  reflections="stdlib::Al_sg225.ncmat", radius=RadiusDet, thickness=DetEthick, concentric=1, p_transmit=0.8, p_inc=0.05)
 AT(0,0,RadiusDet) RELATIVE Det_pos
 EXTEND %{
   if (SCATTERED) flag_al=1;
 %}
 
 COMPONENT Det_input_flat = PowderN(
-  reflections="Al.lau", xwidth=0.5, yheight=0.5, zdepth=5e-3, p_transmit=0.8, p_inc=0.05)
+  reflections="stdlib::Al_sg225.ncmat", xwidth=0.5, yheight=0.5, zdepth=5e-3, p_transmit=0.8, p_inc=0.05)
 AT(0,0,DetEgap) RELATIVE Det_pos
 EXTEND %{
   if (SCATTERED) flag_al=1;
diff --git a/mcstas-comps/examples/ILL/ILL_H5_new/ILL_H5_new.instr b/mcstas-comps/examples/ILL/ILL_H5_new/ILL_H5_new.instr
index 46ffe0132..e724e67bd 100644
--- a/mcstas-comps/examples/ILL/ILL_H5_new/ILL_H5_new.instr
+++ b/mcstas-comps/examples/ILL/ILL_H5_new/ILL_H5_new.instr
@@ -193,7 +193,7 @@ COMPONENT HCS = Source_gen(
   AT (0, 0, 0) RELATIVE Origin
   
 COMPONENT HCS_Al  = PowderN(
-  reflections="Al.laz", xwidth=0.17, yheight=0.12, zdepth=Al_Thickness, p_interact=0.05, p_inc=0.005, p_transmit=0.9450, d_phi=10)
+  reflections="stdlib::Al_sg225.ncmat", xwidth=0.17, yheight=0.12, zdepth=Al_Thickness, p_interact=0.05, p_inc=0.005, p_transmit=0.9450, d_phi=10)
 AT (0,0,0.21) RELATIVE HCS
 
 COMPONENT COPY(HCS_Al) = COPY(HCS_Al)
diff --git a/mcstas-comps/examples/ILL/ILL_Lagrange/ILL_Lagrange.instr b/mcstas-comps/examples/ILL/ILL_Lagrange/ILL_Lagrange.instr
index 7120cf370..0ec33e8ae 100644
--- a/mcstas-comps/examples/ILL/ILL_Lagrange/ILL_Lagrange.instr
+++ b/mcstas-comps/examples/ILL/ILL_Lagrange/ILL_Lagrange.instr
@@ -161,7 +161,7 @@ EXTEND %{
   vix=vx,viy=vy,viz=vz;
 %}
 
-COMPONENT cryostat_in = PowderN(radius=0.035, yheight=.1,reflections="Al.laz", thickness=2e-3, concentric=1,p_inc=0.2,p_transmit=0.7)
+COMPONENT cryostat_in = PowderN(radius=0.035, yheight=.1,reflections="stdlib::Al_sg225.ncmat", thickness=2e-3, concentric=1,p_inc=0.2,p_transmit=0.7)
   AT (0, 0, 0) RELATIVE SamplePosition
   EXTEND %{
   if (SCATTERED) flag_env++;
diff --git a/mcstas-comps/examples/ISIS/ISIS_IMAT/ISIS_IMAT.instr b/mcstas-comps/examples/ISIS/ISIS_IMAT/ISIS_IMAT.instr
index 1046a4cdc..ac8d39c59 100644
--- a/mcstas-comps/examples/ISIS/ISIS_IMAT/ISIS_IMAT.instr
+++ b/mcstas-comps/examples/ISIS/ISIS_IMAT/ISIS_IMAT.instr
@@ -152,8 +152,8 @@ AT (0.0, 0.0, 10.00) RELATIVE pinhole
 // must here be static, but the grammar tests for a '{' as fisrt char. The 'Lazy'
 // #define is indeed a {value}, but not replaced before the code generation takes
 // place.
-SPLIT 102 COMPONENT sample = PowderN(reflections="Na2Ca3Al2F14.laz", radius = 0.002, yheight = 0.01,
-        Vc = 1079.1, sigma_abs = 2.9464e-3, sigma_inc = 3.4176, d_phi=60, format={17,6,0,0,0,0,0,13,0 })
+SPLIT 102 COMPONENT sample = PowderN(reflections="autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat", radius = 0.002, yheight = 0.01,
+        d_phi=60)
 AT (0.0, 0.0, 56) RELATIVE Origin
 EXTEND
 %{
diff --git a/mcstas-comps/examples/Necsa/SAFARI_MPISI/SAFARI_MPISI.instr b/mcstas-comps/examples/Necsa/SAFARI_MPISI/SAFARI_MPISI.instr
index 4ddb6dcaf..4754d112a 100644
--- a/mcstas-comps/examples/Necsa/SAFARI_MPISI/SAFARI_MPISI.instr
+++ b/mcstas-comps/examples/Necsa/SAFARI_MPISI/SAFARI_MPISI.instr
@@ -490,7 +490,7 @@ COMPONENT DIV_Center_of_rotation = Divergence_monitor(
   AT (0,0,0) RELATIVE Sample_location*/
 
 SPLIT COMPONENT Sample = PowderN(
-    reflections = "Fe.laz", radius = 0.005,
+    reflections = "stdlib::Fe_sg229_Iron-alpha.ncmat", radius = 0.005,
     yheight = 0.05)
   AT (0,0,0) RELATIVE Sample_location
   /*EXTEND
diff --git a/mcstas-comps/examples/Necsa/SAFARI_PITSI/SAFARI_PITSI.instr b/mcstas-comps/examples/Necsa/SAFARI_PITSI/SAFARI_PITSI.instr
index ecca7b795..2bc3cd927 100644
--- a/mcstas-comps/examples/Necsa/SAFARI_PITSI/SAFARI_PITSI.instr
+++ b/mcstas-comps/examples/Necsa/SAFARI_PITSI/SAFARI_PITSI.instr
@@ -531,7 +531,7 @@ COMPONENT DIV_Center_of_rotation = Divergence_monitor(
   %}*/
 
 SPLIT COMPONENT Sample = PowderN(
-    reflections = "Fe.laz", radius = 0.006,
+    reflections = "stdlib::Fe_sg229_Iron-alpha.ncmat", radius = 0.006,
     yheight = 0.05)
   AT (0,0,0) RELATIVE Sample_location
   EXTEND
diff --git a/mcstas-comps/examples/TRIGA/RTP_DIF/RTP_DIF.instr b/mcstas-comps/examples/TRIGA/RTP_DIF/RTP_DIF.instr
index 05a3c02ae..be089d14b 100644
--- a/mcstas-comps/examples/TRIGA/RTP_DIF/RTP_DIF.instr
+++ b/mcstas-comps/examples/TRIGA/RTP_DIF/RTP_DIF.instr
@@ -148,7 +148,7 @@ SPLIT 100 COMPONENT sample_position = Arm()
 
 COMPONENT container_in = PowderN(
   radius=0.01/2, yheight=0.04, thickness=-50e-6,
-  reflections="V.lau", concentric=1, d_phi=50, p_transmit=.95)
+  reflections="stdlib::V_sg229.ncmat", concentric=1, d_phi=50, p_transmit=.95)
   AT (0, 0, 0) RELATIVE sample_position
 
 COMPONENT sample = PowderN(
diff --git a/mcstas-comps/examples/TRIGA/RTP_NeutronRadiography/RTP_NeutronRadiography.instr b/mcstas-comps/examples/TRIGA/RTP_NeutronRadiography/RTP_NeutronRadiography.instr
index f2cf2fe1c..bb2f21c3b 100644
--- a/mcstas-comps/examples/TRIGA/RTP_NeutronRadiography/RTP_NeutronRadiography.instr
+++ b/mcstas-comps/examples/TRIGA/RTP_NeutronRadiography/RTP_NeutronRadiography.instr
@@ -81,14 +81,14 @@ COMPONENT sample_position_rotated = Arm()
   %}
 
 COMPONENT sample_outer1 = PowderN(radius=.03/2, yheight=0.05,
-  reflections="Fe.laz", concentric=1, thickness=0.01/2)
+  reflections="stdlib::Fe_sg229_Iron-alpha.ncmat", concentric=1, thickness=0.01/2)
   AT (0,0,0) RELATIVE sample_position_rotated
   EXTEND %{
     if (SCATTERED) sample_scattered+=SCATTERED;
   %}
   
 COMPONENT sample_inner = PowderN(radius=.02/2, yheight=0.04,
-  reflections="Cu.laz")
+  reflections="stdlib::Cu_sg225.ncmat")
   AT (0,0,0) RELATIVE sample_position_rotated
   EXTEND %{
     if (SCATTERED) sample_scattered+=SCATTERED;
diff --git a/mcstas-comps/examples/TRIGA/RTP_SANS/RTP_SANS.instr b/mcstas-comps/examples/TRIGA/RTP_SANS/RTP_SANS.instr
index 67928ff40..b106c4bf2 100644
--- a/mcstas-comps/examples/TRIGA/RTP_SANS/RTP_SANS.instr
+++ b/mcstas-comps/examples/TRIGA/RTP_SANS/RTP_SANS.instr
@@ -110,11 +110,11 @@ COMPONENT Be_Position = Arm()
 
 COMPONENT Be_Cryostat = PowderN(
   yheight=.2, radius=.144, thickness=.002,
-  reflections = "Al.lau", concentric=1, p_transmit=.95, p_inc=1e-4)
+  reflections = "stdlib::Al_sg225.ncmat", concentric=1, p_transmit=.95, p_inc=1e-4)
   AT (0,0,0) RELATIVE Be_Position
 
 COMPONENT Be_Filter = PowderN(
-  xwidth=.15, yheight=.15, zdepth=Be_Filter_depth, reflections="Be.laz", p_inc=1e-4)
+  xwidth=.15, yheight=.15, zdepth=Be_Filter_depth, reflections="stdlib::Be_sg194.ncmat", p_inc=1e-4)
   AT (0,0,0) RELATIVE Be_Position
 
 COMPONENT Be_Cryostat_out = COPY(Be_Cryostat)(concentric=0)
diff --git a/mcstas-comps/examples/Tests_grammar/Unittest_SPLIT_sample/Unittest_SPLIT_sample.instr b/mcstas-comps/examples/Tests_grammar/Unittest_SPLIT_sample/Unittest_SPLIT_sample.instr
index 935620897..731196d1d 100644
--- a/mcstas-comps/examples/Tests_grammar/Unittest_SPLIT_sample/Unittest_SPLIT_sample.instr
+++ b/mcstas-comps/examples/Tests_grammar/Unittest_SPLIT_sample/Unittest_SPLIT_sample.instr
@@ -82,7 +82,7 @@ EXTEND %{
   p = INSTRUMENT_GETPAR(Pp0);
 %}
 
-COMPONENT Powder = PowderN(radius=0.01,reflections="Al.lau",p_inc=0.01,p_transmit=0.01)
+COMPONENT Powder = PowderN(radius=0.01,reflections="stdlib::Al_sg225.ncmat",p_inc=0.01,p_transmit=0.01)
   WHEN (SAMPLE==2) AT (0,0,0.1) RELATIVE Slit
 EXTEND %{
   if(!SCATTERED) ABSORB;
diff --git a/mcstas-comps/examples/Tests_optics/Test_Al_windows/Test_Al_windows.instr b/mcstas-comps/examples/Tests_optics/Test_Al_windows/Test_Al_windows.instr
index ab5d3c126..d32fbaa5c 100644
--- a/mcstas-comps/examples/Tests_optics/Test_Al_windows/Test_Al_windows.instr
+++ b/mcstas-comps/examples/Tests_optics/Test_Al_windows/Test_Al_windows.instr
@@ -89,7 +89,7 @@ COMPONENT Al_window = Al_window(
     thickness=thickness)
 WHEN Window==1 AT (0, 0, 10+u) RELATIVE Source
 
-COMPONENT PowderN = PowderN(xwidth=0.11, yheight=0.11, zdepth=thickness, reflections="Al.laz", p_transmit=0.8, p_inc=0.1, p_interact=0.1)
+COMPONENT PowderN = PowderN(xwidth=0.11, yheight=0.11, zdepth=thickness, reflections="stdlib::Al_sg225.ncmat", p_transmit=0.8, p_inc=0.1, p_interact=0.1)
 WHEN Window==2 AT (0, 0, 10+u) RELATIVE Source
 
 COMPONENT NCrystal_sample = NCrystal_sample(xwidth=0.11, yheight=0.11, zdepth=thickness, cfg="autogen_Al_sg225_cod1502689.ncmat")
diff --git a/mcstas-comps/examples/Tests_optics/Test_DiskChoppers2/Test_DiskChoppers2.instr b/mcstas-comps/examples/Tests_optics/Test_DiskChoppers2/Test_DiskChoppers2.instr
index 2a4124f7b..0d8182209 100644
--- a/mcstas-comps/examples/Tests_optics/Test_DiskChoppers2/Test_DiskChoppers2.instr
+++ b/mcstas-comps/examples/Tests_optics/Test_DiskChoppers2/Test_DiskChoppers2.instr
@@ -97,7 +97,7 @@ COMPONENT diskchopper0 = DiskChopper(
 WHEN (chopper==0) AT (0, 0, 0) RELATIVE Arm0
 GROUP Disks
 
-COMPONENT Slab1 = PowderN(yheight=tz, radius=0.25, reflections="B4C.lau",p_transmit=0.8)
+COMPONENT Slab1 = PowderN(yheight=tz, radius=0.25, reflections="stdlib::B4C_sg166_BoronCarbide.ncmat",p_transmit=0.8)
   WHEN (chopper==0 && ABSORBER) AT (0,-deltay,tz/2) RELATIVE Arm0
 ROTATED (90,0,0) RELATIVE Arm0
 GROUP Disks
diff --git a/mcstas-comps/examples/Tests_optics/Test_filters/Test_filters.instr b/mcstas-comps/examples/Tests_optics/Test_filters/Test_filters.instr
index 62ee4cc57..0b9d4bfa4 100644
--- a/mcstas-comps/examples/Tests_optics/Test_filters/Test_filters.instr
+++ b/mcstas-comps/examples/Tests_optics/Test_filters/Test_filters.instr
@@ -96,7 +96,7 @@ COMPONENT FilterB = NCrystal_sample(yheight=0.2, xwidth=0.2, zdepth=zdepth,cfg=N
 WHEN Filter==1 AT (0, 0, 1e-3) RELATIVE  L_in
 
 
-COMPONENT FilterC = PowderN(yheight=0.2, xwidth=0.2, zdepth=zdepth,reflections="Be.laz")
+COMPONENT FilterC = PowderN(yheight=0.2, xwidth=0.2, zdepth=zdepth,reflections="stdlib::Be_sg194.ncmat")
 WHEN Filter==2 AT (0, 0, 1e-3) RELATIVE  L_in
 
 COMPONENT FilterD = Isotropic_Sqw(yheight=0.2, xwidth=0.2, zdepth=zdepth,Sqw_coh="Be.laz")
diff --git a/mcstas-comps/examples/Tests_samples/Test_PowderN_Res/Test_PowderN_Res.instr b/mcstas-comps/examples/Tests_samples/Test_PowderN_Res/Test_PowderN_Res.instr
index f1ec2cbe7..472714c6b 100644
--- a/mcstas-comps/examples/Tests_samples/Test_PowderN_Res/Test_PowderN_Res.instr
+++ b/mcstas-comps/examples/Tests_samples/Test_PowderN_Res/Test_PowderN_Res.instr
@@ -80,7 +80,7 @@ COMPONENT SampleSlit = Slit (xwidth=2.1*radius,yheight=0.1)
 AT (0,0,0.89*Distance) RELATIVE PREVIOUS
 
 SPLIT SPLITS COMPONENT Sample = PowderN(
-    reflections = "Na2Ca3Al2F14.laz", radius = radius,
+    reflections = "autogen_Al2Ca3F14Na2_sg199_cod1000236.ncmat", radius = radius,
     yheight = 0.1,d_phi=D_PHI,sigma_abs=sig_abs)
   AT (0, 0, Distance) RELATIVE Source
 EXTEND %{
diff --git a/mcstas-comps/examples/Tests_union/External_component_test/External_component_test.instr b/mcstas-comps/examples/Tests_union/External_component_test/External_component_test.instr
index 101fdc6fb..436f7529b 100755
--- a/mcstas-comps/examples/Tests_union/External_component_test/External_component_test.instr
+++ b/mcstas-comps/examples/Tests_union/External_component_test/External_component_test.instr
@@ -85,7 +85,7 @@ EXTEND
 first_master = number_of_scattering_events;
 %}
 
-COMPONENT cylinder_sample_powder = PowderN(reflections="Cu.laz", radius=0.01, yheight=0.03, pack=1, p_interact=0.8, thickness=0)
+COMPONENT cylinder_sample_powder = PowderN(reflections="stdlib::Cu_sg225.ncmat", radius=0.01, yheight=0.03, pack=1, p_interact=0.8, thickness=0)
 AT (0,0,0) RELATIVE beam_center
 ROTATED (0,0,0) RELATIVE beam_center
 EXTEND
diff --git a/mcstas-comps/examples/Union_demos/External_component/External_component.instr b/mcstas-comps/examples/Union_demos/External_component/External_component.instr
index d3520dc29..11f8eebfb 100755
--- a/mcstas-comps/examples/Union_demos/External_component/External_component.instr
+++ b/mcstas-comps/examples/Union_demos/External_component/External_component.instr
@@ -188,7 +188,7 @@ EXTEND
 first_master = number_of_scattering_events;
 %}
 
-COMPONENT cylinder_sample_powder = PowderN(reflections="Cu.laz", radius=0.01, yheight=0.03, pack=1, p_interact=0.8, thickness=0)
+COMPONENT cylinder_sample_powder = PowderN(reflections="stdlib::Cu_sg225.ncmat", radius=0.01, yheight=0.03, pack=1, p_interact=0.8, thickness=0)
 AT (0,0,0) RELATIVE beam_center
 ROTATED (0,0,0) RELATIVE beam_center
 EXTEND
diff --git a/mcstas-comps/examples/elearning/SimplePowderDiffractometer/SimplePowderDiffractometer.instr b/mcstas-comps/examples/elearning/SimplePowderDiffractometer/SimplePowderDiffractometer.instr
index 0ede6ce03..e6a03dbb8 100644
--- a/mcstas-comps/examples/elearning/SimplePowderDiffractometer/SimplePowderDiffractometer.instr
+++ b/mcstas-comps/examples/elearning/SimplePowderDiffractometer/SimplePowderDiffractometer.instr
@@ -112,7 +112,7 @@ COMPONENT lambda_sample =  L_monitor(
 */
 
 COMPONENT entry_side= PowderN(
-   reflections="Al.laz",barns=1, radius=sample_radius+al_thickness, thickness=al_thickness, yheight=sample_height +2*al_thickness,d_phi=2, p_transmit=0.8,concentric=1)
+   reflections="stdlib::Al_sg225.ncmat",barns=1, radius=sample_radius+al_thickness, thickness=al_thickness, yheight=sample_height +2*al_thickness,d_phi=2, p_transmit=0.8,concentric=1)
 WHEN (container >0)
 AT (0, 0, L1) RELATIVE source
 
diff --git a/mcstas-comps/samples/PowderN.comp b/mcstas-comps/samples/PowderN.comp
index 36f6baf58..55c484b4b 100644
--- a/mcstas-comps/samples/PowderN.comp
+++ b/mcstas-comps/samples/PowderN.comp
@@ -414,7 +414,38 @@ SHARE
 
   int
   read_line_data_ncrystal (const char* cfgstr, struct line_info_struct* info) {
-    ncrystal_info_t ncobj = ncrystal_create_info (cfgstr);
+    /* NCrystal has no notion of the McStas search path (current dir,
+     * instrument source/executable directory, HOME, MCSTAS/data,
+     * MCSTAS/contrib -- see Open_File() in read_table-lib.c), so a bare
+     * on-disk filename (e.g. "autogen_Foo_sg62_cod123.ncmat") that would
+     * be found for a plain .laz/.lau reflections file is NOT automatically
+     * found when passed on to NCrystal as-is. Resolve it here using the
+     * same, already platform-independent Open_File() search, and hand
+     * NCrystal the full resolved path instead. Virtual/online sources
+     * (identified by "::", e.g. "stdlib::Foo.ncmat" or "codid::1234") and
+     * absolute paths are left untouched: Open_File() either succeeds
+     * immediately (absolute paths are tried verbatim, first) or fails
+     * cleanly, in which case cfgstr is passed on to NCrystal unmodified. */
+    char ncrystal_cfgstr[1024];
+    const char *effective_cfgstr = cfgstr;
+    {
+      const char *semicolon = strchr (cfgstr, ';');
+      size_t flen = semicolon ? (size_t) (semicolon - cfgstr) : strlen (cfgstr);
+      char filepart[1024];
+      char resolved_path[1024];
+      FILE *probe;
+      if (flen >= sizeof (filepart)) flen = sizeof (filepart) - 1;
+      strncpy (filepart, cfgstr, flen);
+      filepart[flen] = '\0';
+      probe = Open_File (filepart, "r", resolved_path);
+      if (probe) {
+        fclose (probe);
+        snprintf (ncrystal_cfgstr, sizeof (ncrystal_cfgstr), "%s%s",
+                  resolved_path, semicolon ? semicolon : "");
+        effective_cfgstr = ncrystal_cfgstr;
+      }
+    }
+    ncrystal_info_t ncobj = ncrystal_create_info (effective_cfgstr);
     if (ncrystal_info_nphases (ncobj) != 0) {
       exit (fprintf (stderr,
                      "PowderN: %s: Error: Only single phase NCrystal "
@@ -428,7 +459,7 @@ SHARE
               "does not contain reflections\n",
               info->compname);
     } else {
-      MPI_MASTER (printf ("PowderN: %s: Loading %d reflections from %s\n", info->compname, nhkl, cfgstr););
+      MPI_MASTER (printf ("PowderN: %s: Loading %d reflections from %s\n", info->compname, nhkl, effective_cfgstr););
     }
     unsigned spacegroup, n_atoms;
     double lattice_a, lattice_b, lattice_c, alpha, beta, gamma, cell_volume;