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#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/74/2107420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107420
loop_
_publ_author_name
'Cox, D.E.'
'Sleight, A.W.'
_publ_section_title
;
 Mixed-valent Ba2 Bi(III) Bi(V) O6: Structure and properties vs
 temperature
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1
_journal_page_last               10
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'Ba2 Bi2 O6'
_chemical_name_systematic        'Ba2 Bi (Bi O6)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                90.265
_cell_angle_beta                 90.265
_cell_angle_gamma                90.265
_cell_formula_units_Z            4
_cell_length_a                   8.7094
_cell_length_b                   8.7094
_cell_length_c                   8.7094
_cell_volume                     660.619
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Cox_ACBCAR_1979_472.cif
_cod_data_source_block           Ba2Bi2O6
_cod_original_cell_volume        660.6185
_cod_original_sg_symbol_Hall     '-R 3 (-y+z,x+z,-x+y+z)'
_cod_database_code               2107420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-x,-y,-z
-z,-x,-y
-y,-z,-x
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
O4 O-2 0.761 0.0232 0.4768 1 0.0
Ba2 Ba+2 0.75 0.75 0.25 1 0.0
Ba1 Ba+2 0.25 0.25 0.25 1 0.0
O2 O-2 0.761 0.5232 -0.0232 1 0.0
O3 O-2 0.261 0.5232 0.4768 1 0.0
Bi4 Bi+5 0.5 0.5 0 1 0.0
Bi2 Bi+3 0.5 0 0 1 0.0
Bi1 Bi+3 0.5 0.5 0.5 1 0.0
O1 O-2 0.261 0.0232 -0.0232 1 0.0
Bi3 Bi+5 0 0 0 1 0.0
