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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/9/00/16/9001699.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_9001699
loop_
_publ_author_name
'Domeneghetti, M. C.'
'Molin, G. M.'
'Stimpfl, M.'
'Tribaudino, M.'
_publ_section_title
;
 Orthopyroxene from the Serra de Mage meteorite: Structure refinement and
 estimation of C2/c pyroxene contributions to apparent Pbca diffraction
 violations
 Sample: OPX SDM N.13, natural
;
_journal_name_full               'American Mineralogist'
_journal_page_first              923
_journal_page_last               929
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Ca0.043 Fe0.807 Mg1.15 O6 Si2'
_chemical_name_mineral           Enstatite
_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             0001755
_exptl_crystal_density_diffrn    3.541
_cod_original_formula_sum        'Si2 Mg1.15 Fe.807 Ca.043 O6'
_cod_database_code               9001699
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 0.27149 0.34060 0.05180 1.00000
Sib 0.47403 0.33660 0.79535 1.00000
Mg1 0.37540 0.65459 0.87426 0.89600
Fe1 0.37540 0.65459 0.87426 0.10400
Fe2 0.37797 0.48308 0.36794 0.70300
Mg2 0.37797 0.48308 0.36794 0.25400
Ca2 0.37797 0.48308 0.36794 0.04300
O1a 0.18355 0.33731 0.04361 1.00000
O1b 0.56266 0.33632 0.79552 1.00000
O2a 0.31117 0.50053 0.05332 1.00000
O2b 0.43402 0.48555 0.69789 1.00000
O3a 0.30233 0.23184 -0.17642 1.00000
O3b 0.44739 0.20280 0.59356 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001755
