#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/33/1533331.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_1533331
loop_
_publ_author_name
'Charkin, D.O.'
'Berdonosov, P.S.'
'Dolgikh, V.A.'
'Lightfoot, P.'
_publ_section_title
;
 A reinvestigation of quaternary layered bismuth oxyhalides of the Sillen
 X1 type
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              316
_journal_page_last               321
_journal_volume                  175
_journal_year                    2003
_chemical_formula_sum            'Bi Ca I O2'
_chemical_name_systematic        'Ca Bi O2 I'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.01943
_cell_length_b                   4.01943
_cell_length_c                   13.2144
_cell_volume                     213.489
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Charkin_JSSCBI_2003_202.cif
_cod_data_source_block           Bi1Ca1I1O2
_cod_original_cell_volume        213.4895
_cod_original_formula_sum        'Bi1 Ca1 I1 O2'
_cod_database_code               1533331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,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
I1 I-1 0 0 0 1 0.0
Ca1 Ca+2 0 0 0.329 0.5 0.0
O1 O-2 0 0.5 0.25 1 0.0
Bi1 Bi+3 0 0 0.329 0.5 0.0
