#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/90/1539096.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_1539096
loop_
_publ_author_name
'Sillen, L.G.'
'Gjoerling-Husberg, A.S.'
_publ_section_title
;
 Roentgenuntersuchung von Calcium/Wismutoxychloriden und -oxybromiden
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              121
_journal_page_last               134
_journal_volume                  248
_journal_year                    1941
_chemical_formula_sum            'Bi2 Br2 Ca O3'
_chemical_name_systematic        'Ca Bi2 O3 Br2'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.923
_cell_length_b                   3.923
_cell_length_c                   20.79
_cell_volume                     319.957
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Sillen_ZAACAB_1941_1962.cif
_cod_data_source_block           Bi2Br2Ca1O3
_cod_original_cell_volume        319.9567
_cod_original_sg_symbol_Hall     '-P 4a 2a (x-1/4,y+1/4,z)'
_cod_original_formula_sum        'Bi2 Br2 Ca1 O3'
_cod_database_code               1539096
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z
-x,-y,z
y+1/2,-x+1/2,z
x+1/2,-y+1/2,-z
y,x,-z
-x+1/2,y+1/2,-z
-y,-x,-z
-x+1/2,-y+1/2,-z
y,-x,-z
x+1/2,y+1/2,-z
-y,x,-z
-x,y,z
-y+1/2,-x+1/2,z
x,-y,z
y+1/2,x+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
Br1 Br-1 0 0.5 0.44 1 0.0
Bi1 Bi+3 0 0.5 0.055 1 0.0
O1 O-2 0 0 0.309 1 0.0
Bi2 Bi+3 0 0.5 0.25 0.5 0.0
Ca1 Ca+2 0 0.5 0.25 0.5 0.0
Bi3 Bi+3 0 0.5 0.637 0.5 0.0
O2 O-2 0 0 0 1 0.0
Br2 Br-1 0 0.5 0.847 1 0.0
Ca2 Ca+2 0 0.5 0.637 0.5 0.0
