#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017469.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_9017469
loop_
_publ_author_name
'Plonka, A. M.'
'Dera, P.'
'Irmen, P.'
'Rivers, M. L.'
'Ehm, L.'
'Parise, J. B.'
_publ_section_title
;
 Beta-diopside, a new ultrahigh-pressure polymorph of
 CaMgSi2O6 with six-coordinated silicon
 Note: P = 38.6 GPa
;
_journal_name_full               'Geophysical Research Letters'
_journal_page_first              L24307
_journal_page_last               4
_journal_volume                  39
_journal_year                    2012
_chemical_compound_source        'natural, not reported'
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_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                 104.592
_cell_angle_gamma                90
_cell_length_a                   9.234
_cell_length_b                   8.255
_cell_length_c                   4.959
_cell_formula_units_Z            4
_cell_volume                     365.815
_database_code_amcsd             0020130
_diffrn_ambient_pressure         3.86e+07
_exptl_crystal_density_diffrn    3.932
_cod_data_source_file            inputs/fixed/downloads/15/15216.cif
_cod_data_source_block           15216
_cod_original_formula_sum        'Ca Mg Si2 O6'
_cod_database_code               9017469
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_U_iso_or_equiv
Ca 0.00000 0.31090 0.25000 0.00600
Mg 0.00000 0.08610 0.75000 0.00400
Si 0.28640 0.09900 0.23230 0.00500
O1 0.10960 0.08980 0.13670 0.00700
O2 0.35270 0.26890 0.33410 0.01100
O3 0.14050 0.47260 0.01140 0.00800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020130
