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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004125.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_1004125
_chemical_name_systematic          'Dilead dioxophosphatobismuthate'
_chemical_formula_structural       'Pb2 (Bi O2 (P O4))'
_chemical_formula_sum              'Bi O6 P Pb2'
_publ_section_title                'Pb2 Bi O2 P O4, a new oxyphosphate'
loop_
_publ_author_name
  'Mizrahi, A'
  'Wignacourt, J-P'
  'Steinfink, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    133
_journal_year                      1997
_journal_page_first                516
_journal_page_last                 521
_cell_length_a                     5.930(4)
_cell_length_b                     9.079(10)
_cell_length_c                     11.473(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       617.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        7.93
_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
  Pb2+   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 0.2229(2) 0.75 0.6491(1) 1.  0 d
  Pb1   Pb2+   8 d 0.2272(3) 0.0521(2) 0.8509(2) 1.  0 d
  P1    P5+    4 c 0.743(1) 0.25 -0.0633(7) 1.  0 d
  O1    O2-    8 d 0.034(3) 0.096(2) 0.256(2) 1.  0 d
  O2    O2-    4 c 0.334(4) 0.25 0.687(2) 1.  0 d
  O3    O2-    8 d 0.101(7) 0.121(4) 0.537(4) 0.5  0 d
  O4    O2-    8 d 0.33(1) 0.120(6) 0.494(5) 0.5  0 d
  O5    O2-    4 c -0.01(1) 0.25 0.5627(8) 0.5  0 d
  O6    O2-    4 c 0.42(1) 0.25 0.481(7) 0.5  0 d
_refine_ls_R_factor_all            0.057
_cod_database_code 1004125
_journal_paper_doi 10.1006/jssc.1997.7520