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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/9/00/27/9002712.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_9002712
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 = 25 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                 108.38
_cell_angle_gamma                90
_cell_length_a                   9.651
_cell_length_b                   8.846
_cell_length_c                   5.202
_cell_formula_units_Z            4
_cell_volume                     421.453
_database_code_amcsd             0002801
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.202
_cod_original_formula_sum        'O6 Si2 Mg1.85 Ca.15'
_cod_database_code               9002712
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 0.86654 0.33948 0.17873 1.00000 0.00580
O1B 0.37433 0.83963 0.12772 1.00000 0.00613
O2A 0.12099 0.50111 0.32199 1.00000 0.00696
O2B 0.63185 0.98529 0.38213 1.00000 0.01077
O3A 0.10514 0.27488 0.60177 1.00000 0.00895
O3B 0.60463 0.70100 0.46426 1.00000 0.00940
SiA 0.04237 0.34128 0.28684 1.00000 0.00476
SiB 0.55077 0.83808 0.23258 1.00000 0.00481
Mg1 0.25087 0.65381 0.22287 1.00000 0.00589
Mg2 0.25554 0.01760 0.22156 0.85000 0.01245
Ca2 0.25554 0.01760 0.22156 0.15000 0.01245
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002801
