#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016925.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_9016925
loop_
_publ_author_name
'Abdu, Y. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Local structure in C2/c clinopyroxenes on the hedenbergite (CaFeSi2O6)-
 ferrosilite (Fe2Si2O6) join: A new interpretation for the Mossbauer spectra
 of Ca-rich C2/c clinopyroxenes and implications for pyroxene exsolution
 Note split-M2-O2-O3 model
 Sample: Hd50Fs50
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1227
_journal_page_last               1234
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca0.5 Fe1.5 O6 Si2'
_chemical_name_mineral           Ferrosilite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.27
_cell_angle_gamma                90
_cell_length_a                   9.793
_cell_length_b                   9.078
_cell_length_c                   5.238
_cell_formula_units_Z            4
_cell_volume                     447.014
_database_code_amcsd             0019860
_exptl_crystal_density_diffrn    3.804
_cod_data_source_file            inputs/fixed/downloads/05/05553.cif
_cod_data_source_block           05553
_cod_original_formula_sum        'Fe1.5 Ca.5 Si2 O6'
_cod_database_code               9016925
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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
FeM1 0.00000 0.90516 0.25000 1.00000 0.00920
FeM2 0.00000 0.29760 0.25000 0.50000 0.01250
CaM2* 0.00000 0.26300 0.25000 0.50000 0.01250
SiT 0.29328 0.08959 0.24272 1.00000 0.00871
O1 0.12169 0.08959 0.15350 1.00000 0.01030
O2* 0.36060 0.24630 0.32000 0.50000 0.01060
O2** 0.38060 0.23720 0.37300 0.50000 0.01060
O3* 0.35200 0.01360 0.00420 0.50000 0.00820
O3** 0.35110 0.03940 -0.01150 0.50000 0.00820
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019860
