#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001670.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_1001670
_chemical_name_systematic          'Lead divanadium(III) bis(diphosphate)'
_chemical_formula_structural       'Pb (V2 (P2 O7)2)'
_chemical_formula_sum              'O14 P4 Pb V2'
_publ_section_title
;
Two new diphosphates with Sr V2 (P2 O7)2 structure: mercury and lead
phases
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    4
_journal_year                      1994
_journal_page_first                1889
_journal_page_last                 1892
_journal_issue                     12
_cell_length_a                     4.804(1)
_cell_length_b                     7.113(1)
_cell_length_c                     7.898(2)
_cell_angle_alpha                  89.78(1)
_cell_angle_beta                   92.62(1)
_cell_angle_gamma                  106.10(2)
_cell_volume                       259.0
_cell_formula_units_Z              1
_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
  V3+    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+   1 b 0. 0. 0.5 1.  0 d
  V1    V3+    1 a 0. 0. 0. 1.  0 d
  V2    V3+    1 h 0.5 0.5 0.5 1.  0 d
  P1    P5+    2 i 0.3817(4) 0.7706(2) 0.7978(2) 1.  0 d
  P2    P5+    2 i 0.9728(4) 0.3842(2) 0.7490(2) 1.  0 d
  O1    O2-    2 i 0.178(1) -0.0956(7) -0.2047(7) 1.  0 d
  O2    O2-    2 i -0.088(1) 0.2023(7) -0.1474(7) 1.  0 d
  O3    O2-    2 i -0.376(1) -0.1764(7) -0.0709(7) 1.  0 d
  O4    O2-    2 i 0.125(1) 0.3514(7) 0.5892(7) 1.  0 d
  O5    O2-    2 i 0.703(1) 0.4457(7) 0.7066(7) 1.  0 d
  O6    O2-    2 i 0.474(1) 0.7565(7) 0.6163(6) 1.  0 d
  O7    O2-    2 i 0.197(1) 0.5567(6) 0.8519(6) 1.  0 d
_refine_ls_R_factor_all            0.033
_cod_database_code 1001670