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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001749.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_9001749
loop_
_publ_author_name
'Domeneghetti, M. C.'
'Tazzoli, V.'
'Ballaran, T. B.'
'Molin, G. M.'
_publ_section_title
;Orthopyroxene from the Serra de Mage meteorite: A structure-refinement
 procedure for a Pbca phase coexisting with a C2/c exsolved phase Sample Opx
 SDM N.13, natural
;
_journal_name_full               'American Mineralogist'
_journal_page_first              842
_journal_page_last               846
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum
'Al0.028 Ca0.036 Cr0.004 Fe0.795 Mg1.134 Mn0.026 O6 Si1.986 Ti0.005'
_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                   18.316
_cell_length_b                   8.907
_cell_length_c                   5.218
_cell_formula_units_Z            8
_cell_volume                     851.268
_database_code_amcsd             0001805
_exptl_crystal_density_diffrn    3.555
_cod_original_formula_sum
'Si1.986 Al.028 O6 Mg1.134 Fe.795 Mn.026 Cr.004 Ti.005 Ca.036'
_cod_database_code               9001749
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
SiA 0.22851 0.65945 0.55200 0.99300
AlA 0.22851 0.65945 0.55200 0.01400
SiB 0.47401 0.33650 0.79500 0.99300
AlB 0.47401 0.33650 0.79500 0.01400
O1A 0.31610 0.83800 0.04400 1.00000
O1B 0.56250 0.33700 0.79570 1.00000
O2A 0.31110 0.50030 0.05390 1.00000
O2B 0.43410 0.48520 0.69760 1.00000
O3A 0.19760 0.76860 0.32430 1.00000
O3B 0.44730 0.20220 0.59350 1.00000
Mg1 0.37537 0.65467 0.87430 0.89700
Fe1 0.37537 0.65467 0.87430 0.09100
Mn1 0.37537 0.65467 0.87430 0.00300
Cr1 0.37537 0.65467 0.87430 0.00400
Ti1 0.37537 0.65467 0.87430 0.00500
Mg2 0.37799 0.48326 0.36791 0.23700
Fe2 0.37799 0.48326 0.36791 0.70400
Mn2 0.37799 0.48326 0.36791 0.02300
Ca2 0.37799 0.48326 0.36791 0.03600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001805
