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#$Date: 2025-10-06 17:49:10 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# 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
#
# 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_9003387
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model with O3-O3-O3 angle = 140 and model oxygen radius = 1 Note:
 Atoms Mg, Si, and O are assigned to atomic positions for convenience
;
_journal_issue                   4
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_paper_doi               10.2138/am-2004-0416
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.1
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.023
_cell_length_b                   6.510
_cell_length_c                   3.759
_cell_volume                     166.683
_database_code_amcsd             0003476
_exptl_crystal_density_diffrn    8.001
_cod_original_formula_sum        'Mg Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003387
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.00000 0.91667 0.25000
Mg2 0.00000 0.25000 0.25000
Si 0.31000 0.08333 0.22480
O1 0.13010 0.08333 0.14270
O2 0.36990 0.25000 0.35730
O3 0.36990 0.05250 0.94970
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003476
