Commit [732b37] Maximize Restore History

Merge topic 'ENH_new-crystals' into master

02312680 Added a few more minor crystal structures.

Geoff Hutchison Geoff Hutchison 2012-06-11

Code Review Code Review 2012-06-11

added crystals/nitrides/AlN.cif
added crystals/nitrides/GaN.cif
added crystals/nitrides/InN.cif
added crystals/other/H3N-Ammonia.cif
added crystals/selenides/Sb2Se3-Antimonselite.cif
added crystals/sulfides/Bi2S3-Bismuthinite.cif
copied crystals/other/As3Co-Skutterudite.cif -> crystals/arsenides/CoAs3-Skutterudite.cif
copied crystals/other/InSb.cif -> crystals/arsenides/Co.87Fe.11Ni.13As3-Skutterudite.cif
copied crystals/other/LiH.cif -> crystals/titanates/SrTiO3-Tausonite.cif
copied crystals/oxides/BaTiO3-BariumTitanate.cif -> crystals/other/LaAlO3.cif
copied crystals/oxides/MgTiO3-MagnesiumTitanate.cif -> crystals/sulfides/Sb2S3-Stibnite.cif
crystals/nitrides/AlN.cif Diff Switch to side-by-side view
Loading...
crystals/nitrides/GaN.cif Diff Switch to side-by-side view
Loading...
crystals/nitrides/InN.cif Diff Switch to side-by-side view
Loading...
crystals/other/H3N-Ammonia.cif Diff Switch to side-by-side view
Loading...
crystals/selenides/Sb2Se3-Antimonselite.cif Diff Switch to side-by-side view
Loading...
crystals/sulfides/Bi2S3-Bismuthinite.cif Diff Switch to side-by-side view
Loading...
crystals/other/InSb.cif to crystals/arsenides/Co.87Fe.11Ni.13As3-Skutterudite.cif
--- a/crystals/other/InSb.cif
+++ b/crystals/arsenides/Co.87Fe.11Ni.13As3-Skutterudite.cif
@@ -1,10 +1,7 @@
-# Part of the Crystallography Open Database
-# All data on this site have been placed in the public domain by the
-# contributors.
 #------------------------------------------------------------------------------
-#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
-#$Revision: 1210 $
-#$URL: svn://cod.ibt.lt/cod/cif/9/9008853.cif $
+#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
+#$Revision: 35913 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007544.cif $
 #------------------------------------------------------------------------------
 #
 # This file is available in the Crystallography Open Database (COD),
@@ -16,137 +13,107 @@
 # proper attribution is given to the journal article from which the
 # data were obtained.
 #
-data_9008853
+data_9007544
 loop_
 _publ_author_name
-'Wyckoff, R. W. G.'
+'Mandel, N.'
+'Donohue, J.'
 _publ_section_title
 ;
- Second edition. Interscience Publishers, New York, New York
- Note: ZnS structure, sphalerite structure
+ The refinement of the crystal structure of skutterudite, CoAs3
+ Locality: Bou-Azzer, Morocco
 ;
-_journal_name_full               'Crystal Structures'
-_journal_page_first              85
-_journal_page_last               237
-_journal_volume                  1
-_journal_year                    1963
-_chemical_formula_sum            'In Sb'
-_chemical_name_mineral           InSb
-_space_group_IT_number           216
-_symmetry_space_group_name_Hall  'F -4 2 3'
-_symmetry_space_group_name_H-M   'F -4 3 m'
+_journal_name_full               'Acta Crystallographica, Section B'
+_journal_page_first              2288
+_journal_page_last               2289
+_journal_volume                  27
+_journal_year                    1971
+_chemical_formula_sum            'As3 Co0.87 Fe0.11 Ni0.13'
+_chemical_name_mineral           Skutterudite
+_space_group_IT_number           204
+_symmetry_space_group_name_Hall  '-I 2 2 3'
+_symmetry_space_group_name_H-M   'I m -3'
 _cell_angle_alpha                90
 _cell_angle_beta                 90
 _cell_angle_gamma                90
-_cell_length_a                   6.4782
-_cell_length_b                   6.4782
-_cell_length_c                   6.4782
-_cell_volume                     271.871
-_exptl_crystal_density_diffrn    5.780
-_cod_database_code               9008853
-_amcsd_database_code             AMCSD#0011184
+_cell_length_a                   8.195
+_cell_length_b                   8.195
+_cell_length_c                   8.195
+_cell_volume                     550.360
+_exptl_crystal_density_diffrn    6.995
+_[local]_cod_cif_authors_sg_H-M  'I m 3'
+_[local]_cod_chemical_formula_sum_orig 'Co.87 Fe.11 Ni.13 As3'
+_cod_database_code               9007544
+_amcsd_database_code             AMCSD#0009341
 loop_
 _symmetry_equiv_pos_as_xyz
 x,y,z
-x,1/2+y,1/2+z
-1/2+x,y,1/2+z
-1/2+x,1/2+y,z
+1/2+x,1/2+y,1/2+z
+z,x,-y
+1/2+z,1/2+x,1/2-y
+z,-x,y
+1/2+z,1/2-x,1/2+y
+-z,x,y
+1/2-z,1/2+x,1/2+y
+-z,-x,-y
+1/2-z,1/2-x,1/2-y
+y,-z,-x
+1/2+y,1/2-z,1/2-x
+-y,-z,x
+1/2-y,1/2-z,1/2+x
+-y,z,-x
+1/2-y,1/2+z,1/2-x
+y,z,x
+1/2+y,1/2+z,1/2+x
+x,-y,z
+1/2+x,1/2-y,1/2+z
+-x,y,z
+1/2-x,1/2+y,1/2+z
+x,y,-z
+1/2+x,1/2+y,1/2-z
+-x,-y,-z
+1/2-x,1/2-y,1/2-z
+-z,-x,y
+1/2-z,1/2-x,1/2+y
 -z,x,-y
--z,1/2+x,1/2-y
-1/2-z,x,1/2-y
-1/2-z,1/2+x,-y
--y,z,-x
--y,1/2+z,1/2-x
-1/2-y,z,1/2-x
-1/2-y,1/2+z,-x
+1/2-z,1/2+x,1/2-y
+z,-x,-y
+1/2+z,1/2-x,1/2-y
+z,x,y
+1/2+z,1/2+x,1/2+y
+-y,z,x
+1/2-y,1/2+z,1/2+x
+y,z,-x
+1/2+y,1/2+z,1/2-x
+y,-z,x
+1/2+y,1/2-z,1/2+x
+-y,-z,-x
+1/2-y,1/2-z,1/2-x
 -x,y,-z
--x,1/2+y,1/2-z
-1/2-x,y,1/2-z
-1/2-x,1/2+y,-z
-x,-z,-y
-x,1/2-z,1/2-y
-1/2+x,-z,1/2-y
-1/2+x,1/2-z,-y
-z,-y,-x
-z,1/2-y,1/2-x
-1/2+z,-y,1/2-x
-1/2+z,1/2-y,-x
-y,-x,-z
-y,1/2-x,1/2-z
-1/2+y,-x,1/2-z
-1/2+y,1/2-x,-z
-x,z,y
-x,1/2+z,1/2+y
-1/2+x,z,1/2+y
-1/2+x,1/2+z,y
-z,y,x
-z,1/2+y,1/2+x
-1/2+z,y,1/2+x
-1/2+z,1/2+y,x
-y,x,z
-y,1/2+x,1/2+z
-1/2+y,x,1/2+z
-1/2+y,1/2+x,z
--z,-x,y
--z,1/2-x,1/2+y
-1/2-z,-x,1/2+y
-1/2-z,1/2-x,y
--y,-z,x
--y,1/2-z,1/2+x
-1/2-y,-z,1/2+x
-1/2-y,1/2-z,x
+1/2-x,1/2+y,1/2-z
+x,-y,-z
+1/2+x,1/2-y,1/2-z
 -x,-y,z
--x,1/2-y,1/2+z
-1/2-x,-y,1/2+z
-1/2-x,1/2-y,z
-z,-x,-y
-z,1/2-x,1/2-y
-1/2+z,-x,1/2-y
-1/2+z,1/2-x,-y
-y,-z,-x
-y,1/2-z,1/2-x
-1/2+y,-z,1/2-x
-1/2+y,1/2-z,-x
-x,-y,-z
-x,1/2-y,1/2-z
-1/2+x,-y,1/2-z
-1/2+x,1/2-y,-z
--x,z,-y
--x,1/2+z,1/2-y
-1/2-x,z,1/2-y
-1/2-x,1/2+z,-y
--z,y,-x
--z,1/2+y,1/2-x
-1/2-z,y,1/2-x
-1/2-z,1/2+y,-x
--y,x,-z
--y,1/2+x,1/2-z
-1/2-y,x,1/2-z
-1/2-y,1/2+x,-z
--x,-z,y
--x,1/2-z,1/2+y
-1/2-x,-z,1/2+y
-1/2-x,1/2-z,y
--z,-y,x
--z,1/2-y,1/2+x
-1/2-z,-y,1/2+x
-1/2-z,1/2-y,x
--y,-x,z
--y,1/2-x,1/2+z
-1/2-y,-x,1/2+z
-1/2-y,1/2-x,z
-z,x,y
-z,1/2+x,1/2+y
-1/2+z,x,1/2+y
-1/2+z,1/2+x,y
-y,z,x
-y,1/2+z,1/2+x
-1/2+y,z,1/2+x
-1/2+y,1/2+z,x
+1/2-x,1/2-y,1/2+z
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Co 0.01531 0.01531 0.01531 0.00136 0.00136 0.00136
+Fe 0.01531 0.01531 0.01531 0.00136 0.00136 0.00136
+Ni 0.01531 0.01531 0.01531 0.00136 0.00136 0.00136
+As 0.00919 0.01191 0.01089 0.00000 0.00000 0.00068
 loop_
 _atom_site_label
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
-In 0.00000 0.00000 0.00000
-Sb 0.25000 0.25000 0.25000
+_atom_site_occupancy
+Co 0.25000 0.25000 0.25000 0.87000
+Fe 0.25000 0.25000 0.25000 0.11000
+Ni 0.25000 0.25000 0.25000 0.13000
+As 0.00000 0.34310 0.15030 1.00000
crystals/other/LiH.cif to crystals/titanates/SrTiO3-Tausonite.cif
--- a/crystals/other/LiH.cif
+++ b/crystals/titanates/SrTiO3-Tausonite.cif
@@ -1,10 +1,7 @@
-# Part of the Crystallography Open Database
-# All data on this site have been placed in the public domain by the
-# contributors.
 #------------------------------------------------------------------------------
-#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
-#$Revision: 1210 $
-#$URL: svn://cod.ibt.lt/cod/cif/9/9008668.cif $
+#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
+#$Revision: 35913 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006864.cif $
 #------------------------------------------------------------------------------
 #
 # This file is available in the Crystallography Open Database (COD),
@@ -16,235 +13,94 @@
 # proper attribution is given to the journal article from which the
 # data were obtained.
 #
-data_9008668
+data_9006864
 loop_
 _publ_author_name
-'Wyckoff, R. W. G.'
+'Mitchell, R. H.'
+'Chakhmouradian, A. R.'
+'Woodward, P. M.'
 _publ_section_title
 ;
- Second edition. Interscience Publishers, New York, New York
- rocksalt structure
+ Crystal chemistry of perovskite-type compounds in the
+ tausonite-loparite series, (Sr1-2xNaxLax)TiO3
+ Sample: x = 0.00
 ;
-_journal_name_full               'Crystal Structures'
-_journal_page_first              85
-_journal_page_last               237
-_journal_volume                  1
-_journal_year                    1963
-_chemical_formula_sum            'H Li'
-_chemical_name_mineral           LiH
-_space_group_IT_number           225
-_symmetry_space_group_name_Hall  '-F 4 2 3'
-_symmetry_space_group_name_H-M   'F m -3 m'
+_journal_name_full               'Physics and Chemistry of Minerals'
+_journal_page_first              583
+_journal_page_last               589
+_journal_volume                  27
+_journal_year                    2000
+_chemical_formula_sum            'O3 Sr Ti'
+_chemical_name_mineral           Tausonite
+_space_group_IT_number           221
+_symmetry_space_group_name_Hall  '-P 4 2 3'
+_symmetry_space_group_name_H-M   'P m -3 m'
 _cell_angle_alpha                90
 _cell_angle_beta                 90
 _cell_angle_gamma                90
-_cell_length_a                   4.0271
-_cell_length_b                   4.0271
-_cell_length_c                   4.0271
-_cell_volume                     65.310
-_exptl_crystal_density_diffrn    0.808
-_[local]_cod_cif_authors_sg_H-M  'F m 3 m'
-_[local]_cod_chemical_formula_sum_orig 'Li H'
-_cod_database_code               9008668
-_amcsd_database_code             AMCSD#0010999
+_cell_length_a                   3.90528
+_cell_length_b                   3.90528
+_cell_length_c                   3.90528
+_cell_volume                     59.560
+_exptl_crystal_density_diffrn    5.116
+_[local]_cod_chemical_formula_sum_orig 'Sr Ti O3'
+_cod_database_code               9006864
+_amcsd_database_code             AMCSD#0008385
 loop_
 _symmetry_equiv_pos_as_xyz
 x,y,z
-x,1/2+y,1/2+z
-1/2+x,y,1/2+z
-1/2+x,1/2+y,z
 z,-x,y
-z,1/2-x,1/2+y
-1/2+z,-x,1/2+y
-1/2+z,1/2-x,y
 -y,z,-x
--y,1/2+z,1/2-x
-1/2-y,z,1/2-x
-1/2-y,1/2+z,-x
 x,-y,z
-x,1/2-y,1/2+z
-1/2+x,-y,1/2+z
-1/2+x,1/2-y,z
 -z,x,-y
--z,1/2+x,1/2-y
-1/2-z,x,1/2-y
-1/2-z,1/2+x,-y
 y,-z,x
-y,1/2-z,1/2+x
-1/2+y,-z,1/2+x
-1/2+y,1/2-z,x
 -x,y,-z
--x,1/2+y,1/2-z
-1/2-x,y,1/2-z
-1/2-x,1/2+y,-z
 x,-z,-y
-x,1/2-z,1/2-y
-1/2+x,-z,1/2-y
-1/2+x,1/2-z,-y
 -z,y,x
--z,1/2+y,1/2+x
-1/2-z,y,1/2+x
-1/2-z,1/2+y,x
 y,-x,-z
-y,1/2-x,1/2-z
-1/2+y,-x,1/2-z
-1/2+y,1/2-x,-z
 -x,z,y
--x,1/2+z,1/2+y
-1/2-x,z,1/2+y
-1/2-x,1/2+z,y
 z,-y,-x
-z,1/2-y,1/2-x
-1/2+z,-y,1/2-x
-1/2+z,1/2-y,-x
 -y,x,z
--y,1/2+x,1/2+z
-1/2-y,x,1/2+z
-1/2-y,1/2+x,z
 x,z,y
-x,1/2+z,1/2+y
-1/2+x,z,1/2+y
-1/2+x,1/2+z,y
 -z,-y,-x
--z,1/2-y,1/2-x
-1/2-z,-y,1/2-x
-1/2-z,1/2-y,-x
 y,x,z
-y,1/2+x,1/2+z
-1/2+y,x,1/2+z
-1/2+y,1/2+x,z
 -x,-z,-y
--x,1/2-z,1/2-y
-1/2-x,-z,1/2-y
-1/2-x,1/2-z,-y
 z,y,x
-z,1/2+y,1/2+x
-1/2+z,y,1/2+x
-1/2+z,1/2+y,x
 -y,-x,-z
--y,1/2-x,1/2-z
-1/2-y,-x,1/2-z
-1/2-y,1/2-x,-z
 z,x,-y
-z,1/2+x,1/2-y
-1/2+z,x,1/2-y
-1/2+z,1/2+x,-y
 -y,-z,x
--y,1/2-z,1/2+x
-1/2-y,-z,1/2+x
-1/2-y,1/2-z,x
 x,y,-z
-x,1/2+y,1/2-z
-1/2+x,y,1/2-z
-1/2+x,1/2+y,-z
 -z,-x,y
--z,1/2-x,1/2+y
-1/2-z,-x,1/2+y
-1/2-z,1/2-x,y
 y,z,-x
-y,1/2+z,1/2-x
-1/2+y,z,1/2-x
-1/2+y,1/2+z,-x
 -x,-y,z
--x,1/2-y,1/2+z
-1/2-x,-y,1/2+z
-1/2-x,1/2-y,z
 -z,x,y
--z,1/2+x,1/2+y
-1/2-z,x,1/2+y
-1/2-z,1/2+x,y
 y,-z,-x
-y,1/2-z,1/2-x
-1/2+y,-z,1/2-x
-1/2+y,1/2-z,-x
 -x,y,z
--x,1/2+y,1/2+z
-1/2-x,y,1/2+z
-1/2-x,1/2+y,z
 z,-x,-y
-z,1/2-x,1/2-y
-1/2+z,-x,1/2-y
-1/2+z,1/2-x,-y
 -y,z,x
--y,1/2+z,1/2+x
-1/2-y,z,1/2+x
-1/2-y,1/2+z,x
 x,-y,-z
-x,1/2-y,1/2-z
-1/2+x,-y,1/2-z
-1/2+x,1/2-y,-z
 -x,z,-y
--x,1/2+z,1/2-y
-1/2-x,z,1/2-y
-1/2-x,1/2+z,-y
 z,-y,x
-z,1/2-y,1/2+x
-1/2+z,-y,1/2+x
-1/2+z,1/2-y,x
 -y,x,-z
--y,1/2+x,1/2-z
-1/2-y,x,1/2-z
-1/2-y,1/2+x,-z
 x,-z,y
-x,1/2-z,1/2+y
-1/2+x,-z,1/2+y
-1/2+x,1/2-z,y
 -z,y,-x
--z,1/2+y,1/2-x
-1/2-z,y,1/2-x
-1/2-z,1/2+y,-x
 y,-x,z
-y,1/2-x,1/2+z
-1/2+y,-x,1/2+z
-1/2+y,1/2-x,z
 -x,-z,y
--x,1/2-z,1/2+y
-1/2-x,-z,1/2+y
-1/2-x,1/2-z,y
 z,y,-x
-z,1/2+y,1/2-x
-1/2+z,y,1/2-x
-1/2+z,1/2+y,-x
 -y,-x,z
--y,1/2-x,1/2+z
-1/2-y,-x,1/2+z
-1/2-y,1/2-x,z
 x,z,-y
-x,1/2+z,1/2-y
-1/2+x,z,1/2-y
-1/2+x,1/2+z,-y
 -z,-y,x
--z,1/2-y,1/2+x
-1/2-z,-y,1/2+x
-1/2-z,1/2-y,x
 y,x,-z
-y,1/2+x,1/2-z
-1/2+y,x,1/2-z
-1/2+y,1/2+x,-z
 -z,-x,-y
--z,1/2-x,1/2-y
-1/2-z,-x,1/2-y
-1/2-z,1/2-x,-y
 y,z,x
-y,1/2+z,1/2+x
-1/2+y,z,1/2+x
-1/2+y,1/2+z,x
 -x,-y,-z
--x,1/2-y,1/2-z
-1/2-x,-y,1/2-z
-1/2-x,1/2-y,-z
 z,x,y
-z,1/2+x,1/2+y
-1/2+z,x,1/2+y
-1/2+z,1/2+x,y
 -y,-z,-x
--y,1/2-z,1/2-x
-1/2-y,-z,1/2-x
-1/2-y,1/2-z,-x
 loop_
 _atom_site_label
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
-Li 0.00000 0.00000 0.00000
-H 0.50000 0.50000 0.50000
+SrA 0.50000 0.50000 0.50000
+Ti 0.00000 0.00000 0.00000
+O 0.50000 0.00000 0.00000
crystals/oxides/BaTiO3-BariumTitanate.cif to crystals/other/LaAlO3.cif
--- a/crystals/oxides/BaTiO3-BariumTitanate.cif
+++ b/crystals/other/LaAlO3.cif
@@ -1,50 +1,43 @@
-# Part of the Crystallography Open Database
-# All data on this site have been placed in the public domain by the
-# contributors.
-# This file is available in the Crystallography Open Database (COD),
-# http://www.crystallography.net/.
-#
-# All data on this site have been placed in the public domain by the
-# contributors.
-data_5910149
+data_5910090
 loop_
 _publ_author_name
 'Wyckoff, R. W. G.'
 _publ_section_title
 ;
+Page 274 from the second edition of Structure of Crystals by Wyckoff
+R W G. Published by The Chemical Catalog Company, INC, New York in 1931
 http://jcrystal.com/steffenweber/gallery/StructureTypes/st4.html
-and page 273 from the second edition of Structure of Crystals by Wyckoff
-R W G. Published by The Chemical Catalog Company, INC, New York in 1931
 ;
 _journal_name_full               'The second edition of Structure of Crystals'
-_journal_page_first              273
-_journal_page_last               273
+_journal_page_first              274
+_journal_page_last               274
 _journal_year                    1931
-_chemical_formula_structural     'Ba (Ti O3)'
-_chemical_formula_sum            'Ba O3 Ti'
-_chemical_name_systematic        'Barium titanate'
+_chemical_formula_structural     LaAlO3
+_chemical_formula_sum            'Al La O3'
+_chemical_name_systematic        LaAlO3
 _space_group_IT_number           221
 _symmetry_cell_setting           cubic
 _symmetry_Int_Tables_number      221
 _symmetry_space_group_name_Hall  '-P 4 2 3'
 _symmetry_space_group_name_H-M   'P m -3 m'
-_audit_creation_date             2005-02-08
+_audit_creation_date             2005-04-11
 _audit_creation_method
 ;
+Page 274 from the second edition of Structure of Crystals by Wyckoff
+R W G. Published by The Chemical Catalog Company, INC, New York in 1931
 http://jcrystal.com/steffenweber/gallery/StructureTypes/st4.html
-and page 273 from the second edition of Structure of Crystals by Wyckoff
-R W G. Published by The Chemical Catalog Company, INC, New York in 1931
 ;
 _audit_update_record
 'created by Girish Upreti, Portland State University'
 _cell_angle_alpha                90
 _cell_angle_beta                 90
 _cell_angle_gamma                90
-_cell_length_a                   3.97
-_cell_length_b                   3.97
-_cell_length_c                   3.97
-_cell_volume                     62.571
-_cod_database_code               5910149
+_cell_length_a                   3.78
+_cell_length_b                   3.78
+_cell_length_c                   3.78
+_cell_volume                     54.010
+_[local]_cod_chemical_formula_sum_orig 'La Al O3'
+_cod_database_code               5910090
 loop_
 _symmetry_equiv_pos_as_xyz
 x,y,z
@@ -100,6 +93,6 @@
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_label
-0.00000 0.00000 0.00000 Ba
-0.50000 0.50000 0.50000 Ti
+0.00000 0.00000 0.00000 La
+0.50000 0.50000 0.50000 Al
 0.50000 0.50000 0.00000 O
crystals/oxides/MgTiO3-MagnesiumTitanate.cif to crystals/sulfides/Sb2S3-Stibnite.cif
--- a/crystals/oxides/MgTiO3-MagnesiumTitanate.cif
+++ b/crystals/sulfides/Sb2S3-Stibnite.cif
@@ -1,62 +1,66 @@
-# Part of the Crystallography Open Database
-# All data on this site have been placed in the public domain by the
-# contributors.
+#------------------------------------------------------------------------------
+#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
+#$Revision: 35913 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011416.cif $
+#------------------------------------------------------------------------------
+#
 # This file is available in the Crystallography Open Database (COD),
-# http://www.crystallography.net/.
+# http://www.crystallography.net/. The original data for this entry
+# were provided the American Mineralogist Crystal Structure Database,
+# http://rruff.geo.arizona.edu/AMS/amcsd.php
 #
-# All data on this site have been placed in the public domain by the
-# contributors.
-data_5910000
+# The file may be used within the scientific community so long as
+# proper attribution is given to the journal article from which the
+# data were obtained.
+#
+data_9011416
 loop_
 _publ_author_name
-'Wyckoff, R. W. G.'
+'Scavnicar, S.'
 _publ_section_title
 ;
-Pages 55 & 61 from the second edition supplement of The Structure
-of Crystals by Wyckoff R W G. published by Reinhold Publishing
-Corporation, INC,Camden,N. J. in 1935
+ The crystal structure of stibnite. A redetermination of atomic positions
+ Locality: synthetic
 ;
-_journal_name_full
-'The second edition supplement of The Structure of Crystals'
-_journal_page_first              55
-_journal_page_last               61
-_journal_year                    1935
-_chemical_formula_structural     MgTiO3
-_chemical_formula_sum            'Mg O3 Ti'
-_chemical_name_systematic        'Magnesium titanate'
-_symmetry_cell_setting           trigonal
-_symmetry_Int_Tables_number      148
-_symmetry_space_group_name_H-M   'R -3'
-_audit_creation_date             2005-06-11
-_audit_creation_method
-;
-Pages 55 & 61 from the second edition supplement of The Structure
-of Crystals by Wyckoff R W G. published by Reinhold Publishing
-Corporation, INC,Camden,N. J. in 1935
-;
-_audit_update_record
-'created by Girish Upreti, Portland State University'
-_cell_angle_alpha                54.39
-_cell_angle_beta                 54.39
-_cell_angle_gamma                54.39
-_cell_length_a                   5.54
-_cell_length_b                   5.54
-_cell_length_c                   5.54
-_cell_volume                     104.499
-_[local]_cod_chemical_formula_sum_orig 'Mg Ti O3'
-_cod_database_code               5910000
+_journal_name_full               'Zeitschrift fur Kristallographie'
+_journal_page_first              85
+_journal_page_last               97
+_journal_volume                  114
+_journal_year                    1960
+_chemical_formula_sum            'S3 Sb2'
+_chemical_name_mineral           Stibnite
+_space_group_IT_number           62
+_symmetry_space_group_name_Hall  '-P 2c 2ab'
+_symmetry_space_group_name_H-M   'P b n m'
+_cell_angle_alpha                90
+_cell_angle_beta                 90
+_cell_angle_gamma                90
+_cell_length_a                   11.25
+_cell_length_b                   11.33
+_cell_length_c                   3.83
+_cell_volume                     488.181
+_exptl_crystal_density_diffrn    4.622
+_[local]_cod_chemical_formula_sum_orig 'Sb2 S3'
+_cod_database_code               9011416
+_amcsd_database_code             AMCSD#0010265
 loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+x,y,1/2-z
+-x,-y,1/2+z
+1/2+x,1/2-y,1/2+z
+1/2-x,1/2+y,1/2-z
+1/2-x,1/2+y,z
+1/2+x,1/2-y,-z
+-x,-y,-z
+loop_
+_atom_site_label
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
-_atom_site_label
-0.35800 0.35800 0.35800 Mg1
--0.35800 -0.35800 -0.35800 Mg2
-0.14200 0.14200 0.14200 Ti1
--0.14200 -0.14200 -0.14200 Ti2
-0.55500 -0.05500 0.25000 O1
--0.55500 0.05500 -0.25000 O2
--0.05500 0.25000 0.55500 O3
-0.05500 -0.25000 -0.55500 O4
-0.25000 0.55500 -0.05500 O5
--0.25000 -0.55500 0.05500 O6
+_atom_site_U_iso_or_equiv
+Sb1 0.32600 0.03000 0.25000 0.01862
+Sb2 0.03600 0.14900 0.75000 0.01862
+S1 0.87900 0.05400 0.25000 0.01862
+S2 0.44000 0.13000 0.75000 0.01862
+S3 0.19000 0.21300 0.25000 0.01862