#------------------------------------------------------------------------------
#$Date: 2025-10-06 17:49:10 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003393.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_9003393
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 ferrosilite at 1.87 GPa after Hugh-Jones et al. (1995) with
 O3-O3-O3 angle = 138.3 and model oxygen radius = 1.366
;
_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            'Fe 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                 103.8
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.552
_cell_length_b                   8.844
_cell_length_c                   5.106
_cell_volume                     418.893
_database_code_amcsd             0003482
_exptl_crystal_density_diffrn    4.184
_cod_original_formula_sum        'Fe Si O3'
_cod_structure_determination_method theoretical
_cod_database_code               9003393
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
Fe1 0.00000 0.91667 0.25000
Fe2 0.00000 0.25000 0.25000
Si 0.31010 0.08333 0.22190
O1 0.12980 0.08333 0.14130
O2 0.37020 0.25000 0.35870
O3 0.37020 0.05500 0.94380
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:57+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Fe'  converted to 'Fe1'
duplicated label 'Fe' at index 1 converted to 'Fe2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003482
