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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/9/00/27/9002715.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_9002715
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 = 800 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                 108.80
_cell_angle_gamma                90
_cell_length_a                   9.739
_cell_length_b                   8.936
_cell_length_c                   5.249
_cell_formula_units_Z            4
_cell_volume                     432.437
_database_code_amcsd             0002804
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    3.120
_cod_original_formula_sum        'O6 Si2 Mg1.85 Ca.15'
_cod_database_code               9002715
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 0.86828 0.33961 0.17249 1.00000 0.01942
O1B 0.37346 0.84123 0.13248 1.00000 0.01912
O2A 0.12164 0.49858 0.32875 1.00000 0.02349
O2B 0.62975 0.98637 0.37552 1.00000 0.02678
O3A 0.10313 0.26764 0.58800 1.00000 0.02651
O3B 0.60222 0.70925 0.47905 1.00000 0.02480
SiA 0.04294 0.34079 0.28246 1.00000 0.01375
SiB 0.54865 0.83882 0.23917 1.00000 0.01385
Mg1 0.25051 0.65217 0.22924 1.00000 0.02020
Mg2 0.25431 0.01745 0.22774 0.85000 0.03230
Ca2 0.25431 0.01745 0.22774 0.15000 0.03230
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002804
