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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001510.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_1001510
_chemical_name_systematic          'Barium divanadium(III) diphosphate'
_chemical_formula_structural       'Ba V2 (P2 O7)2'
_chemical_formula_sum              'Ba O14 P4 V2'
_publ_section_title
;
Structure of barium vanadium(III) diphosphate
;
loop_
_publ_author_name
  'Benhamada, L'
  'Grandin, A'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                2437
_journal_page_last                 2438
_cell_length_a                     10.6213(8)
_cell_length_b                     10.4685(7)
_cell_length_c                     9.7063(13)
_cell_angle_alpha                  90
_cell_angle_beta                   103.074(9)
_cell_angle_gamma                  90
_cell_volume                       1051.3
_cell_formula_units_Z              4
_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
  Ba2+   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
  Ba1   Ba2+   4 d 0.25 0.25 0.5 1.  0 d
  V1    V3+    4 e 0. 0.5480(1) 0.25 1.  0 d
  V2    V3+    4 a 0. 0. 0. 1.  0 d
  P1    P5+    8 f 0.0606(1) 0.3105(2) 0.0571(2) 1.  0 d
  P2    P5+    8 f 0.2810(1) 0.4571(2) 0.2015(2) 1.  0 d
  O1    O2-    8 f 0.0673(5) 0.3348(5) -0.0937(5) 1.  0 d
  O2    O2-    8 f -0.0323(4) 0.4008(4) 0.1073(5) 1.  0 d
  O3    O2-    8 f 0.0226(4) 0.1742(4) 0.0823(6) 1.  0 d
  O4    O2-    8 f 0.2005(4) 0.3276(5) 0.1567(6) 1.  0 d
  O5    O2-    8 f 0.3505(4) 0.4925(5) 0.0874(6) 1.  0 d
  O6    O2-    8 f 0.1825(4) 0.5593(5) 0.2114(5) 1.  0 d
  O7    O2-    8 f 0.3705(4) 0.4181(5) 0.3393(5) 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1001510