#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004143.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_1004143
_chemical_name_systematic          'Tetralead bismuth tetraoxide phosphate(V)'
_chemical_formula_structural       'Pb4 Bi O4 (P O4)'
_chemical_formula_sum              'Bi O8 P Pb4'
_publ_section_title
;
The stereochemical effect of 6s2 lone-pair electrons: the crystal
structure of a new lead bismuth oxyphosphate Pb4 Bi O4 P O4
;
loop_
_publ_author_name
  'Giraud, S'
  'Wignacourt, J-P'
  'Drache, M'
  'Nowogrocki, G'
  'Steinfink, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    142
_journal_year                      1999
_journal_page_first                80
_journal_page_last                 88
_cell_length_a                     6.215(1)
_cell_length_b                     7.440(2)
_cell_length_c                     10.498(2)
_cell_angle_alpha                  100.19(1)
_cell_angle_beta                   103.73(1)
_cell_angle_gamma                  90.05(1)
_cell_volume                       463.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Bi3+   3.000
  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
  Pb1   Pb2+   2 i 0.2386(2) 0.0351(2) 0.70334(9) 1.  0 d
  Pb2   Pb2+   2 i 0.2321(2) 0.5641(2) 0.70344(9) 1.  0 d
  Pb3   Pb2+   2 i 0.73302 -0.3815(2) 0.96585(9) 1.  0 d
  Pb4   Pb2+   2 i 0.7347(2) 0.1154(2) 0.9644(1) 1.  0 d
  Bi1   Bi3+   2 i 0.3070(2) 0.2268(2) 0.4099(1) 1.  0 d
  P1    P5+    2 i 0.768(2) 0.2945(9) 0.6821(7) 1.  0 d
  O1    O2-    2 i 0.650(3) 0.396(2) 0.078(2) 1.  0 d
  O2    O2-    2 i 0.645(3) -0.106(3) 0.085(2) 1.  0 d
  O3    O2-    2 i 0.034(3) -0.185(3) 0.743(2) 1.  0 d
  O4    O2-    2 i 0.001(4) 0.306(3) 0.777(2) 1.  0 d
  O5    O2-    2 i 0.484(4) 0.188(3) 0.254(3) 1.  0 d
  O6    O2-    2 i 0.263(4) 0.563(4) 0.400(3) 1.  0 d
  O7    O2-    2 i 0.735(4) 0.111(4) 0.590(3) 1.  0 d
  O8    O2-    2 i 0.588(4) 0.308(3) 0.768(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Pb1   0.0204(5) -0.0015(4) 0.0056(4) 0.0176(5) 0.0015(4) 0.0162(4)
  Pb2   0.0203(5) 0.0046(4) 0.0047(4) 0.0199(5) 0.0045(4) 0.0164(5)
  Pb3   0.0142(5) 0.0007(4) 0.0082(4) 0.0133(5) 0.0027(4) 0.0229(5)
  Pb4   0.0147(5) 0.0046(4) 0.0109(4) 0.0176(5) 0.0107(4) 0.0324(6)
  Bi1   0.0163(5) 0.0018(4) 0.0037(3) 0.0168(5) 0.0037(3) 0.0163(4)
  P1    0.019(3) -0.001(3) 0.006(3) 0.013(3) 0.004(3) 0.022(3)
_refine_ls_R_factor_all            0.0485
_cod_database_code 1004143