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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/64/9006447.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_9006447
loop_
_publ_author_name
'Tachi, T.'
'Horiuchi, H.'
'Nagasawa, H.'
_publ_section_title
;
 Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6,
 and behavior of Cu2+ in the orthopyroxene structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              463
_journal_page_last               476
_journal_paper_doi               10.1007/s002690050061
_journal_volume                  24
_journal_year                    1997
_chemical_formula_sum            'Cu0.564 Mg1.436 O6 Si2'
_chemical_name_mineral           Orthopyroxene
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.221
_cell_length_b                   8.890
_cell_length_c                   5.2260
_cell_formula_units_Z            8
_cell_volume                     846.532
_database_code_amcsd             0008029
_exptl_crystal_density_diffrn    3.498
_cod_original_formula_sum        'Mg1.436 Cu.564 Si2 O6'
_cod_database_code               9006447
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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
MgM1 0.12430 0.34740 0.38640 1.00000 0.00532
MgM2 0.12494 -0.00781 0.38130 0.43600 0.00608
CuM2 0.12494 -0.00781 0.38130 0.56400 0.00608
SiTA 0.22621 -0.16100 0.07390 1.00000 0.00367
SiTB 0.02583 -0.33740 0.28210 1.00000 0.00431
O1A 0.18560 0.33550 0.06350 1.00000 0.00659
O2A 0.18750 0.00150 0.07420 1.00000 0.00849
O3A 0.19450 -0.22820 0.34850 1.00000 0.00798
O1B 0.06370 0.15900 0.21560 1.00000 0.00557
O2B 0.06780 0.51230 0.19310 1.00000 0.00735
O3B 0.05080 -0.20560 0.07600 1.00000 0.00735
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008029
