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#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001605.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_1001605
_chemical_name_systematic          'Cadmium tecto-divanadatodiphosphate'
_chemical_formula_structural       'Cd (P2 V2 O9)'
_chemical_formula_sum              'Cd O9 P2 V2'
_publ_section_title
;
A vanadium(III) monophosphate built up from rutile chains:
CdV~2~O(PO~4~)~2~
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    111
_journal_year                      1994
_journal_page_first                380
_journal_page_last                 384
_cell_length_a                     14.308(2)
_cell_length_b                     6.318(1)
_cell_length_c                     7.248(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       655.2
_cell_formula_units_Z              4
_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
  Cd2+   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
  Cd1   Cd2+   4 c 0.22096(9) 0.25 0.1207(2) 1.  0 d
  V1    V3+    4 c 0.3783(2) 0.75 0.1488(4) 1.  0 d
  V2    V3+    4 a 0. 0.5 0. 1.  0 d
  P1    P5+    4 c 0.1926(3) 0.75 0.1101(7) 1.  0 d
  P2    P5+    4 c 0.4309(3) 0.25 0.1317(7) 1.  0 d
  O1    O2-    8 d 0.3643(5) 0.439(1) 0.120(1) 1.  0 d
  O2    O2-    4 c 0.2636(8) 0.75 -0.047(2) 1.  0 d
  O3    O2-    4 c 0.496(1) 0.75 0.017(2) 1.  0 d
  O4    O2-    4 c 0.2531(8) 0.75 0.285(2) 1.  0 d
  O5    O2-    4 c 0.4480(7) 0.75 0.371(2) 1.  0 d
  O6    O2-    4 c -0.0215(8) 0.25 0.180(2) 1.  0 d
  O7    O2-    8 d 0.1316(5) 0.549(1) 0.105(1) 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1001605
_journal_paper_doi 10.1006/jssc.1994.1242