/usr/share/avogadro/crystals/titanates/MgTiO3.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 | # 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_5910000
loop_
_publ_author_name
'Wyckoff, R. W. G.'
_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
;
_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
loop_
_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
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