#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004322.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_9004322
loop_
_publ_author_name
'Liang, J.'
'Hawthorne, F. C.'
_publ_section_title
;Characterization of fine-grained mixtures of rock-forming minerals by
 Rietveld structure refinement: olivine + pyroxene Sample: single crystal SC
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              541
_journal_page_last               552
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Fe0.184 Mg1.816 O4 Si'
_chemical_name_mineral           Forsterite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7642
_cell_length_b                   10.2258
_cell_length_c                   6.0045
_cell_volume                     292.526
_database_code_amcsd             0005395
_exptl_crystal_density_diffrn    3.326
_cod_original_formula_sum        'Si (Mg1.816 Fe.184) O4'
_cod_database_code               9004322
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si 0.42657 0.09441 0.25000 1.00000 0.00494
MgM1_1 0.00000 0.00000 0.00000 0.90400 0.00507
FeM1_1 0.00000 0.00000 0.00000 0.09600 0.00507
MgM1_2 0.98978 0.27774 0.25000 0.91200 0.00519
FeM1_2 0.98978 0.27774 0.25000 0.08800 0.00519
O1 0.76660 0.09170 0.25000 1.00000 0.00633
O2 0.21990 0.44786 0.25000 1.00000 0.00608
O3 0.27883 0.16332 0.03370 1.00000 0.00659
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
;
2024-08-07T19:39:10+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'MgM1'  converted to 'MgM1_1'
duplicated label 'MgM1' at index 3 converted to 'MgM1_2'
the first duplicated label 'FeM1'  converted to 'FeM1_1'
duplicated label 'FeM1' at index 4 converted to 'FeM1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005395
