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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/9/00/65/9006563.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_9006563
loop_
_publ_author_name
'Okui, M.'
'Sawada, H.'
'Marumo, F.'
_publ_section_title
;
 Structure refinement of a nonstoichiometric pyroxene synthesized
 under ambient pressure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              318
_journal_page_last               322
_journal_paper_doi               10.1007/s002690050121
_journal_volume                  25
_journal_year                    1998
_chemical_formula_sum            'Al1.388 Ca0.742 Fe0.162 Mg0.016 O6 Si1.5'
_chemical_name_mineral           Pyroxene
_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                 106.04
_cell_angle_gamma                90
_cell_length_a                   9.719
_cell_length_b                   8.814
_cell_length_c                   5.305
_cell_formula_units_Z            4
_cell_volume                     436.752
_database_code_amcsd             0008145
_exptl_crystal_density_diffrn    3.266
_cod_original_formula_sum        'Mg.016 Al1.388 Fe.162 Ca.742 Si1.5 O6'
_cod_database_code               9006563
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
MgM1 0.00000 0.90710 0.25000 0.01600 0.00405
AlM1 0.00000 0.90710 0.25000 0.88800 0.00405
FeM1 0.00000 0.90710 0.25000 0.07500 0.00405
CaM2 0.00000 0.30600 0.25000 0.74200 0.00836
FeM2 0.00000 0.30600 0.25000 0.08700 0.00836
SiT 0.28740 0.09410 0.22370 0.75000 0.00760
AlT 0.28740 0.09410 0.22370 0.25000 0.00760
O1 0.11130 0.08590 0.13420 1.00000 0.01216
O2 0.36330 0.25690 0.31740 1.00000 0.01393
O3 0.35220 0.01900 0.98990 1.00000 0.01216
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008145
