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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/9/00/04/9000473.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_9000473
loop_
_publ_author_name
'de Villiers, J. P. R.'
_publ_section_title
;The crystal structure of braunite with reference to its solid-solution
 behavior
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1098
_journal_page_last               1104
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Ca0.01 Fe0.18 Mg0.13 Mn6.68 O12 Si'
_chemical_name_mineral           Braunite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.432
_cell_length_b                   9.432
_cell_length_c                   18.703
_cell_formula_units_Z            8
_cell_volume                     1663.868
_database_code_amcsd             0000484
_exptl_crystal_density_diffrn    4.796
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Mn6.68 Mg.13 Ca.01 Fe.18 Si O12'
_cod_database_code               9000473
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 0.00000 0.25000 0.12500 0.86000
Mg1 0.00000 0.25000 0.12500 0.13000
Ca1 0.00000 0.25000 0.12500 0.01000
Mn2 0.00000 0.00000 0.00000 0.97000
Fe1 0.00000 0.00000 0.00000 0.03000
Mn3 0.03365 0.00000 0.25000 0.97000
Fe2 0.03365 0.00000 0.25000 0.03000
Mn4 0.23250 0.48250 0.12500 0.97000
Fe3 0.23250 0.48250 0.12500 0.03000
Si 0.00000 0.25000 0.37500 1.00000
O1 0.14940 0.35490 0.05440 1.00000
O2 0.14510 0.07300 0.05680 1.00000
O3 0.42190 0.13400 0.07470 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000484
