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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/84/1528451.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_1528451
loop_
_publ_author_name
'Doussier, C.'
'Moelo, Y.'
'Leone, P.'
_publ_section_title
;
 Synthesis and crystal structures of four new bromo-chalcogenides: Mn Sb
 S2 Br, Mn Bi Se2 Br and two allotropic forms of Mn Sb Se2 Br. Crystal
 chemistry of the Mn Pn Q2 X family (Pn: Sb, Bi; Q: S, Se; X: Cl, Br, I)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              652
_journal_page_last               659
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'Br Mn Sb Se2'
_chemical_name_systematic        'Mn Sb Se2 Br'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.005
_cell_length_b                   3.972
_cell_length_c                   12.871
_cell_volume                     511.492
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Doussier_SSSCFJ_2006_1144.cif
_cod_data_source_block           Br1Mn1Sb1Se2
_cod_original_cell_volume        511.4917
_cod_original_formula_sum        'Br1 Mn1 Sb1 Se2'
_cod_database_code               1528451
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Sb1 Sb+3 0.3135 0.25 0.5393 1 0.0
Br1 Br-1 0.9289 0.25 0.609 1 0.0
Se2 Se-2 0.553 0.25 0.6171 1 0.0
Mn1 Mn+2 0.9925 0.75 0.7343 1 0.0
Se1 Se-2 0.251 0.75 0.676 1 0.0
