#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001616.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_1001616
_chemical_name_systematic
;
Dilead oxovanadium(IV) tecto-divanadato(III)tetraphosphate
;
_chemical_formula_structural       'Pb2 (V O) (V2 P4 O16)'
_chemical_formula_sum              'O17 P4 Pb2 V3'
_publ_section_title
;
The monophosphate Pb~2~V~2~VO(PO~4~)~4~: a tunnel structure with the
mixed valence V(III)-V(IV)
;
loop_
_publ_author_name
  'Leclaire, A'
  'Chardon, J'
  'Grandin, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                291
_journal_page_last                 298
_cell_length_a                     17.74699(200)
_cell_length_b                     18.05099(200)
_cell_length_c                     9.344(1)
_cell_angle_alpha                  90
_cell_angle_beta                   117.03(1)
_cell_angle_gamma                  90
_cell_volume                       2666.4
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,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'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  V4+    4.000
  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+   8 f 0.11296(3) 0.12510(3) 0.01898(6) 1.  0 d
  Pb2   Pb2+   8 f 0.22976(3) 0.47431(3) 0.46871(6) 1.  0 d
  V1    V4+    8 f 0.4472(1) 0.2102(1) 0.4457(2) 1.  0 d
  V2    V3+    8 f 0.2469(1) 0.3097(1) 0.2474(2) 1.  0 d
  V3    V3+    4 e 0. 0.0612(2) 0.25 1.  0 d
  V4    V3+    4 e 0.5 0.0559(2) 0.25 1.  0 d
  P1    P5+    8 f 0.1385(2) 0.1989(2) 0.3627(3) 1.  0 d
  P2    P5+    8 f 0.3879(2) 0.4437(2) 0.3419(3) 1.  0 d
  P3    P5+    8 f 0.3324(2) 0.1657(2) 0.1492(4) 1.  0 d
  P4    P5+    8 f 0.0830(2) 0.4212(2) 0.1295(3) 1.  0 d
  O1    O2-    8 f 0.5041(7) 0.2729(6) 0.422(1) 1.  0 d
  O2    O2-    8 f 0.3285(5) 0.2246(6) 0.270(1) 1.  0 d
  O3    O2-    8 f 0.4131(6) 0.2441(6) 0.601(1) 1.  0 d
  O4    O2-    8 f 0.4256(5) 0.1401(5) 0.261(1) 1.  0 d
  O5    O2-    8 f 0.5147(6) 0.1365(6) 0.597(1) 1.  0 d
  O6    O2-    8 f 0.1738(5) 0.3924(5) 0.240(1) 1.  0 d
  O7    O2-    8 f 0.2899(6) 0.3316(6) 0.482(1) 1.  0 d
  O8    O2-    8 f 0.1727(5) 0.2303(6) 0.251(1) 1.  0 d
  O9    O2-    8 f 0.1804(6) 0.2975(6) 0.003(1) 1.  0 d
  O10   O2-    8 f 0.3384(5) 0.3750(6) 0.251(1) 1.  0 d
  O11   O2-    8 f 0.0364(5) 0.0732(5) 0.495(1) 1.  0 d
  O12   O2-    8 f 0.0809(5) -0.0204(5) 0.272(1) 1.  0 d
  O13   O2-    8 f 0.0882(6) 0.1325(6) 0.265(1) 1.  0 d
  O14   O2-    8 f 0.5776(5) -0.0138(5) 0.234(1) 1.  0 d
  O15   O2-    8 f 0.4185(6) 0.0499(6) 0.023(1) 1.  0 d
  O16   O2-    8 f 0.3290(6) 0.4991(6) 0.367(1) 1.  0 d
  O17   O2-    8 f 0.2708(6) 0.1026(6) 0.123(1) 1.  0 d
_refine_ls_R_factor_all            0.041