#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011175.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_1011175
loop_
_publ_author_name
'Bannister, F A'
_publ_section_title              'Crystal structure of bismuth oxyhalides'
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London)'
_journal_page_first              856
_journal_page_last               857
_journal_volume                  134
_journal_year                    1934
_chemical_compound_source        synthetic
_chemical_formula_structural     'Bi O Cl'
_chemical_formula_sum            'Bi Cl O'
_chemical_name_mineral           Bismoclite
_chemical_name_systematic        'Bismuth oxide chloride'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_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                   3.89
_cell_length_b                   3.89
_cell_length_c                   7.37
_cell_volume                     111.5
_cod_original_sg_symbol_H-M      'P 4/n m m S'
_cod_database_code               1011175
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,-z
-x,y,z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
-y,x,-z
y,-x,-z
1/2-y,1/2+x,z
1/2+y,1/2-x,z
y,x,-z
-y,-x,-z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 2 c 0. 0.5 0.171 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 2 c 0. 0.5 0.65 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
O2- -2.000
Cl1- -1.000