#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1004051.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_1004051
_chemical_name_systematic          'Bismuth copper oxide'
_chemical_formula_structural       'Cu Bi2 O4'
_chemical_formula_sum              'Bi2 Cu O4'
_publ_section_title                'Etude structurale de Cu Bi~2~ O~4~'
_space_group_IT_number           130
_symmetry_space_group_name_Hall  'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c S'
loop_
_publ_author_name
  'Boivin, J C'
  'Trehoux, J'
  'Thomas, D'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    99
_journal_year                      1976
_journal_page_first                193
_journal_page_last                 196
_cell_length_a                     8.510(1)
_cell_length_b                     8.510(1)
_cell_length_c                     5.814(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       421.1
_cell_formula_units_Z              4
_exptl_crystal_density_meas        8.56(9)
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2+z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,z'
  'x,-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-y,x,-z'
  'y,x,1/2-z'
  '1/2-y,1/2+x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,-x,-z'
  '-y,-x,1/2-z'
  '1/2+y,1/2-x,z'
  '1/2+y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Cu2+   2.000
  O2-   -2.000
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+   8 f 0.1685(2) 0.1685(2) 0.25 1.  0 d
  Cu1   Cu2+   4 c 0. 0.5 0.080(4) 1.  0 d
  O1    O2-   16 g 0.295(4) 0.114(4) -0.097(4) 1.  0 d
_refine_ls_R_factor_all            0.054
_cod_database_code 1004051