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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/9/00/12/9001211.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_9001211
loop_
_publ_author_name
'Molin, G. M.'
_publ_section_title
;
 Crystal-chemical study of cation disordering in Al-rich and Al-poor
 orthopyroxenes from spinel lherzolite xenoliths
 sample Le4A, 1050 C, 90 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              593
_journal_page_last               598
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Fe0.105 Mg0.895 O3 Si'
_chemical_name_mineral           Pyroxene
_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                   18.244
_cell_length_b                   8.805
_cell_length_c                   5.196
_cell_formula_units_Z            16
_cell_volume                     834.677
_database_code_amcsd             0001235
_exptl_crystal_density_diffrn    3.301
_cod_original_formula_sum        '(Mg.895 Fe.105) Si O3'
_cod_database_code               9001211
loop_
_symmetry_equiv_pos_as_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
Mg1 0.37590 0.65390 0.86490 0.94500
Fe1 0.37590 0.65390 0.86490 0.05500
Mg2 0.37840 0.48320 0.35820 0.84500
Fe2 0.37840 0.48320 0.35820 0.15500
SiA 0.27140 0.34170 0.04720 1.00000
SiB 0.47350 0.33730 0.80170 1.00000
O1 0.18300 0.33950 0.03520 1.00000
O2 0.31080 0.50320 0.04250 1.00000
O3 0.30260 0.22480 0.82560 1.00000
O4 0.56300 0.33830 0.80360 1.00000
O5 0.43320 0.48470 0.69080 1.00000
O6 0.44710 0.19530 0.60520 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001235
