/usr/share/avogadro/crystals/carbonates/MgCO3-Magnesite.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 | # Part of the Crystallography Open Database
# All data on this site have been placed in the public domain by the
# contributors.
data_5910029
loop_
_publ_author_name
'Wyckoff, R. W. G.'
_publ_section_title
;
Page 275 from the second edition of Structure of Crystals by Wyckoff
published by The Chemical Catalog Company, INC, New York in 1931
& http://www.crystallography.net/
;
_journal_name_full 'The second edition of Structure of Crystals'
_journal_page_first 275
_journal_page_last 275
_journal_year 1931
_chemical_formula_structural MgCO3
_chemical_formula_sum 'C Mg O3'
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 167
_symmetry_space_group_name_H-M 'R -3 c'
_audit_creation_date 2005-28-12
_audit_creation_method
;
Page 275 from the second edition of Structure of Crystals by Wyckoff
published by The Chemical Catalog Company, INC, New York in 1931
& http://www.crystallography.net/
;
_audit_update_record
'created by Girish Upreti, Portland State University'
_cell_angle_alpha 47.36
_cell_angle_beta 47.36
_cell_angle_gamma 47.36
_cell_length_a 5.87
_cell_length_b 5.87
_cell_length_c 5.87
_cell_volume 100.131
_[local]_cod_chemical_formula_sum_orig 'Mg C O3'
_cod_database_code 5910029
loop_
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_label
0.25000 0.25000 0.25000 Mg
0.00000 0.00000 0.00000 C
0.23940 -0.23940 0.00000 O
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