#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002233.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_2002233
loop_
_publ_author_name
'Arpe, R'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Isolierte quadratisch planare (Cu O4)6- -Polyeder in Cu Bi2 O4, ein
neuer Bautyp zur Formel (Me3+)2 M2+ O4
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1002/zaac.19764260102
_journal_volume                  426
_journal_year                    1976
_chemical_formula_structural     'Cu Bi2 O4'
_chemical_formula_sum            'Bi2 Cu O4'
_chemical_name_systematic        'Copper tetraoxodibismuthate(III)'
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.484
_cell_length_b                   8.484
_cell_length_c                   5.813
_cell_volume                     418.4
_refine_ls_R_factor_all          0.094
_cod_database_code               2002233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+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
Cu1 Cu2+ 2 a 0. 0. 0.1763 1. 0 d
Cu2 Cu2+ 2 a 0.5 0.5 0.171 1. 0 d
Bi1 Bi3+ 8 c 0.1683 0.3316(1) 0. 1. 0 d
O1 O2- 8 c 0.098(6) 0.203 0.654(5) 1. 0 d
O2 O2- 8 c 0.202(1) 0.101(8) 0.161(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Bi3+ 3.000
O2- -2.000
