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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/80/9008076.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_9008076
loop_
_publ_author_name
'Morimoto, N.'
'Appleman, D. E.'
'Evans, H. T.'
_publ_section_title
;
 The crystal structures of clinoenstatite and pigeonite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              120
_journal_page_last               147
_journal_volume                  114
_journal_year                    1960
_chemical_compound_source        'Asio Mine, Japan'
_chemical_formula_sum            'Ca0.2 Fe1.12 Mg0.68 O6 Si2'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 71.45
_cell_angle_gamma                90
_cell_length_a                   9.731
_cell_length_b                   8.953
_cell_length_c                   5.256
_cell_volume                     434.121
_database_code_amcsd             0010588
_exptl_crystal_density_diffrn    3.661
_cod_original_formula_sum        'Ca.2 Fe1.12 Mg.68 Si2 O6'
_cod_database_code               9008076
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Ca1 0.24600 0.98100 0.23100 0.20000 0.01241
Fe1 0.24600 0.98100 0.23100 0.80000 0.01241
Fe2 0.25100 0.34400 0.23600 0.32000 0.01083
Mg2 0.25100 0.34400 0.23600 0.68000 0.01083
Si1 0.45300 0.66100 0.27400 1.00000 0.00785
Si2 0.04900 0.66200 0.25200 1.00000 0.00969
O1A 0.37200 0.16800 0.31500 1.00000 0.01482
O1B 0.12700 0.16600 0.16100 1.00000 0.00754
O2A 0.37800 0.50600 0.32300 1.00000 0.01121
O2B 0.12500 0.50800 0.14700 1.00000 0.01374
O3A 0.39500 0.77300 0.07000 1.00000 0.00646
O3B 0.10800 0.78200 -0.00600 1.00000 0.00595