#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001604.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_1001604
_chemical_name_systematic          'Dicadmium phosphovanadate'
_chemical_formula_structural       'Cd2 (P V O7)'
_chemical_formula_sum              'Cd2 O7 P V'
_publ_section_title
;
The diphosphovanadate Cd~2~VPO~7~: a mixed framework with pseudo-close-
packed octahedral layers connected through ditetrahedral VPO~7~ groups
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    111
_journal_year                      1994
_journal_page_first                365
_journal_page_last                 369
_cell_length_a                     4.712(1)
_cell_length_b                     10.791(1)
_cell_length_c                     5.620(1)
_cell_angle_alpha                  90
_cell_angle_beta                   97.34(1)
_cell_angle_gamma                  90
_cell_volume                       283.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  V5+    5.000
  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
  Cd1   Cd2+   4 e 0.88849(9) 0.15111(3) 0.59457(6) 1.  0 d
  V1    V5+    4 e 0.3559(2) 0.39044(8) 0.6494(2) 0.5  0 d
  P1    P5+    4 e 0.3559(2) 0.39044(8) 0.6494(2) 0.5  0 d
  O1    O2-    4 e 0.1202(9) 0.3213(3) 0.4708(7) 1.  0 d
  O2    O2-    4 e 0.6006(9) 0.2983(4) 0.7556(7) 1.  0 d
  O3    O2-    4 e 0.2137(8) 0.4518(3) 0.8654(7) 1.  0 d
  O4    O2-    2 b 0.5 0.5 0.5 1.  0 d
_refine_ls_R_factor_all            0.032