#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/12/1521208.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_1521208
loop_
_publ_author_name
'Inushima, T.'
_publ_section_title
;
 X-ray study of crystal structure and diffuse scattering spectra of
 ferroelectric Sb S Br having pseudo-Jahn-Teller phase transition
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              587
_journal_page_last               598
_journal_volume                  60
_journal_year                    1999
_chemical_formula_sum            'Br S Sb'
_chemical_name_systematic        'Sb S Br'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.178
_cell_length_b                   9.7
_cell_length_c                   3.934
_cell_volume                     312.071
_citation_journal_id_ASTM        JPCSAW
_cod_data_source_file            Inushima_JPCSAW_1999_229.cif
_cod_data_source_block           Br1S1Sb1
_cod_original_cell_volume        312.0709
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Br1 S1 Sb1'
_cod_database_code               1521208
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
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
Br1 Br-1 0.5132 0.8232 0.25 1 0.0
S1 S-2 0.837 0.0482 0.25 1 0.0
Sb1 Sb+3 0.1231 0.1321 0.25 1 0.0
