#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003420.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_9003420
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 low clinopx with O3A-O3A-O3A angle = 180, O3B-O3B-O3B angle =
 120, and model oxygen radius = 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.3
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.559
_cell_length_b                   6.928
_cell_length_c                   4
_cell_volume                     202.051
_database_code_amcsd             0003509
_exptl_crystal_density_diffrn    6.600
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9003420
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.24130 0.66667 0.20400
Mg2 0.24130 0.00000 0.20400
SiA 0.05600 0.33333 0.27800
SiB 0.56470 0.83333 0.19900
O1A 0.88800 0.33333 0.19400
O2A 0.11200 0.50000 0.30600
O3A 0.11200 0.25000 0.55600
O1B 0.37070 0.83333 0.10200
O2B 0.62930 0.00000 0.39800
O3B 0.62930 0.66667 0.39800
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
;
2024-08-07T19:38:58+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mg'  converted to 'Mg1'
duplicated label 'Mg' at index 1 converted to 'Mg2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003509
