#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/37/9003722.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_9003722
loop_
_publ_author_name
'Yang, H.'
'Konzett, J.'
_publ_section_title
;Crystal chemistry of a high-pressure C2/c clinopyroxene with six-coordinated
 silicon
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1223
_journal_page_last               1226
_journal_paper_doi               10.2138/am.2005.1906
_journal_volume                  90
_journal_year                    2005
_chemical_formula_structural     '(Ca.36 Na.56 Mg.08)(Mg.73 Si.27)Si2O6'
_chemical_formula_sum            'Ca0.36 Mg0.81 Na0.56 O6 Si2.27'
_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                 107.199
_cell_angle_gamma                90
_cell_length_a                   9.5792
_cell_length_b                   8.7588
_cell_length_c                   5.2610
_cell_formula_units_Z            4
_cell_volume                     421.672
_database_code_amcsd             0003820
_exptl_crystal_density_diffrn    3.257
_cod_original_formula_sum        'Ca.36 Na.56 Mg.81 Si2.27 O6'
_cod_database_code               9003722
_amcsd_formula_title             '(Ca.36 Na.56 Mg.08)(Mg.73 Si.27)Si2O6'
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_occupancy
_atom_site_U_iso_or_equiv
Ca2 0.00000 0.29890 0.25000 0.36000 0.01540
Na2 0.00000 0.29890 0.25000 0.56000 0.01540
Mg2 0.00000 0.29890 0.25000 0.08000 0.01540
Mg1 0.00000 0.90520 0.25000 0.73000 0.00920
Si1 0.00000 0.90520 0.25000 0.27000 0.00920
Si 0.28870 0.09250 0.23160 1.00000 0.00910
O1 0.11230 0.08200 0.13520 1.00000 0.02130
O2 0.36080 0.25600 0.31080 1.00000 0.01820
O3 0.35170 0.01320 0.00380 1.00000 0.01290
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003820
