#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1004105.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_1004105
_chemical_name_systematic          'Bismuth dicopper phosphate(V) dioxide'
_chemical_formula_structural       'Bi Cu2 (P O4) O2'
_chemical_formula_sum              'Bi Cu2 O6 P'
_publ_section_title
;
Crystal structure of a new bismuth copper oxyphosphate: Bi Cu2 P O6
;
loop_
_publ_author_name
  'Abraham, F'
  'Ketatni, M'
  'Mairesse, G'
  'Mernari, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                313
_journal_page_last                 323
_cell_length_a                     11.776(1)
_cell_length_b                     5.1730(6)
_cell_length_c                     7.7903(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       474.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        6.48
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Cu2+   2.000
  P5+    5.000
  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+   4 c 0.10713(3) 0.25 0.02360(5) 1.  0 d
  Cu1   Cu2+   4 c 0.0898(1) 0.75 0.6864(2) 1.  0 d
  Cu2   Cu2+   4 c 0.0722(1) 0.75 0.3156(2) 1.  0 d
  P1    P5+    4 c 0.1972(2) 0.25 0.4658(4) 1.  0 d
  O1    O2-    8 d -0.0056(5) 0.0040(12) 0.1760(7) 1.  0 d
  O2    O2-    8 d 0.1232(5) 0.4973(13) 0.4945(8) 1.  0 d
  O3    O2-    4 c 0.2986(8) 0.25 0.5860(14) 1.  0 d
  O4    O2-    4 c 0.2345(8) 0.25 0.2782(11) 1.  0 d
_refine_ls_R_factor_all            0.029