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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002716.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_9002716
loop_
_publ_author_name
'Tribaudino, M.'
'Nestola, F.'
'Camara, F.'
'Domeneghetti, M. C.'
_publ_section_title
;
 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene
 (Ca.15Mg1.85Si2O6): Structural and thermodynamic behavior
 Sample: dien2, T = 1000 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              648
_journal_page_last               657
_journal_volume                  87
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca0.15 Mg1.85 O6 Si2'
_chemical_name_mineral           Clinoenstatite
_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                 108.84
_cell_angle_gamma                90
_cell_length_a                   9.752
_cell_length_b                   8.949
_cell_length_c                   5.255
_cell_formula_units_Z            4
_cell_volume                     434.037
_database_code_amcsd             0002805
_diffrn_ambient_temperature      1273.15
_exptl_crystal_density_diffrn    3.109
_cod_original_formula_sum        'O6 Si2 Mg1.85 Ca.15'
_cod_database_code               9002716
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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1A 0.86862 0.33890 0.17197 1.00000 0.02075
O1B 0.37311 0.84175 0.13310 1.00000 0.02136
O2A 0.12226 0.49844 0.33087 1.00000 0.02613
O2B 0.62858 0.98692 0.37344 1.00000 0.03082
O3A 0.10324 0.26674 0.58704 1.00000 0.02842
O3B 0.60230 0.71138 0.48337 1.00000 0.02867
SiA 0.04317 0.34038 0.28182 1.00000 0.01524
SiB 0.54817 0.83878 0.24048 1.00000 0.01576
Mg1 0.25048 0.65186 0.23090 1.00000 0.02196
Mg2 0.25426 0.01793 0.22864 0.85000 0.03481
Ca2 0.25426 0.01793 0.22864 0.15000 0.03481
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002805
