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#$Date: 2015-09-18 06:47:06 +0200 (vie 18 de sep de 2015) $
#$Revision: 157704 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/20/1532082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1532082
loop_
_publ_author_name
'Rau, V.G.'
'Kurkutova, E.N.'
_publ_section_title
;
 Crystal structure of langbanite
;
_journal_name_full               Kristallografiya
_journal_page_first              508
_journal_page_last               513
_journal_volume                  18
_journal_year                    1973
_chemical_formula_sum            'Ca0.5 Fe0.5 Mn12.5 O22 Sb0.5 Si2'
_chemical_name_systematic        'Mn12 (Mn0.5 Ca0.5) (Fe0.5 Sb0.5) Si2 O22'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.77
_cell_length_b                   6.77
_cell_length_c                   11.12
_cell_volume                     441.380
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Rau_KRISAJ_1973_1856.cif
_cod_data_source_block           Ca0.5Fe0.5Mn12.5O22Sb0.5Si2
_cod_original_cell_volume        441.3801
_cod_database_code               1532082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.147 -0.147 0.405 1 0.0
Mn4 Mn+2 0 0 0 0.5 0.0
Mn1 Mn+4 0.5 0 0 1 0.0
O1 O-2 0 0 0.199 1 0.0
Mn2 Mn+2 0.5 0 0.5 1 0.0
O5 O-2 0.197 -0.197 0.072 1 0.0
O2 O-2 0.3333 0.6667 0.592 1 0.0
Fe1 Fe+3 0 0 0.5 0.5 0.0
Sb1 Sb+5 0 0 0.5 0.5 0.0
Ca1 Ca+2 0 0 0 0.5 0.0
Si1 Si+4 0.3333 0.6667 0.741 1 0.0
O3 O-2 0.46 -0.08 0.796 1 0.0
Mn3 Mn+2 0.173 -0.173 0.232 1 0.0
