/usr/share/avogadro/crystals/titanates/BaTiO3.cif is in avogadro-data 1.2.0-3.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 | # 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
loop_
_publ_author_name
'Wyckoff, R. W. G.'
_publ_section_title
;
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_year 1931
_chemical_formula_structural 'Ba (Ti O3)'
_chemical_formula_sum 'Ba O3 Ti'
_chemical_name_systematic 'Barium titanate'
_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_method
;
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
loop_
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loop_
_atom_site_fract_x
_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
0.50000 0.50000 0.00000 O
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