#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/74/9017470.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_9017470
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 = 56.1 GPa
;
_journal_name_full               'Geophysical Research Letters'
_journal_page_first              L24307
_journal_page_last               4
_journal_volume                  39
_journal_year                    2012
_chemical_compound_source        'synthesize from natural sample'
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Beta-diopside
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.34
_cell_angle_gamma                90
_cell_length_a                   9.053
_cell_length_b                   7.677
_cell_length_c                   4.751
_cell_volume                     328.175
_database_code_amcsd             0020131
_diffrn_ambient_pressure         5.61e+07
_exptl_crystal_density_diffrn    4.383
_cod_data_source_file            inputs/fixed/downloads/15/15217.cif
_cod_data_source_block           15217
_cod_original_cell_volume        328.174
_cod_original_formula_sum        'Ca Mg Si2 O6'
_cod_database_code               9017470
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_U_iso_or_equiv
Ca(1) 0.73930 0.06750 0.09010 0.00600
Mg(1) 0.24200 0.16410 0.40320 0.00300
Si(1) 0.51080 0.16600 0.46270 0.00600
Si(2) 0.03160 0.85430 0.26340 0.00800
O(1) 0.39370 0.16930 0.11290 0.00500
O(2) 0.39130 0.48310 0.08570 0.00400
O(3) 0.61540 0.29320 0.26730 0.00400
O(4) 0.14250 0.35160 0.21680 0.00500
O(5) 0.10560 0.02890 0.19830 0.00900
O(6) 0.10820 0.70900 0.06950 0.00700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020131
