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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/9/00/40/9004022.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_9004022
loop_
_publ_author_name
'Bindi, L.'
'Downs, R. T.'
'Harlow, G. E.'
'Safonov, O. G.'
'Litvin, Y. A.'
'Perchuk, L. L.'
'Uchida, H.'
'Menchetti, S.'
_publ_section_title
;
 Compressibility of synthetic potassium-rich clinopyroxene:
 In situ high-pressure single-crystal X-ray study
 Sample: 939-1, in air
;
_journal_name_full               'American Mineralogist'
_journal_page_first              802
_journal_page_last               808
_journal_paper_doi               10.2138/am.2006.2031
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Al0.19 Ca0.88 K0.12 Mg0.83 O6 Si1.98'
_chemical_name_mineral           Diopside
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.990
_cell_angle_gamma                90
_cell_length_a                   9.6912
_cell_length_b                   8.8986
_cell_length_c                   5.2531
_cell_formula_units_Z            4
_cell_volume                     435.490
_database_code_amcsd             0004146
_exptl_crystal_density_diffrn    3.308
_cod_original_formula_sum        '(Ca.88 K.12) Mg.83 Al.19 Si1.98 O6'
_cod_database_code               9004022
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_U_iso_or_equiv
Ca2 0.00000 0.30245 0.25000 0.88000 0.01135
K2 0.00000 0.30245 0.25000 0.12000 0.01135
Mg1 0.00000 0.90703 0.25000 0.83000 0.00646
Al1 0.00000 0.90703 0.25000 0.17000 0.00646
Si 0.28620 0.09297 0.22578 0.99000 0.00541
Al 0.28620 0.09297 0.22578 0.01000 0.00541
O1 0.11410 0.08445 0.13811 1.00000 0.01051
O2 0.35996 0.25132 0.31167 1.00000 0.01191
O3 0.35013 0.01660 0.99295 1.00000 0.00874
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004146
