#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002837.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_2002837
_chemical_name_systematic
;
Barium cadmium oxovanadium bis(phosphate(V))
;
_chemical_formula_structural       'Ba Cd (V O) (P O4)2'
_chemical_formula_sum              'Ba Cd O9 P2 V'
_publ_section_title
;
Zum Ba Zn (V O) (P O4)2-Typ verwandte, jedoch isotype Vanadylphosphate:
Sr Zn (V O) (P O4)2 und Ba Cd (V O) (P O4)2.
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Meyer, S'
  'Mertens, B'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                985
_journal_page_last                 988
_cell_length_a                     8.838(4)
_cell_length_b                     8.915(4)
_cell_length_c                     19.37398(900)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1526.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cd2+   2.000
  V4+    4.000
  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+   8 c 0.18098(9) 0.98185(8) 0.41775(4) 1.  0 d
  Cd1   Cd2+   8 c 0.17880(11) 0.87766(10) 0.09038(5) 1.  0 d
  V1    V4+    8 c 0.0009(2) 0.1451(2) 0.22485(10) 1.  0 d
  P1    P5+    8 c 0.2522(4) 0.3932(3) 0.2461(2) 1.  0 d
  P2    P5+    8 c 0.4424(4) 0.7903(4) 0.5238(2) 1.  0 d
  O1    O2-    8 c 0.0897(11) 0.6691(11) 0.4417(5) 1.  0 d
  O2    O2-    8 c 0.1482(10) 0.8035(11) 0.2969(4) 1.  0 d
  O3    O2-    8 c 0.3044(12) 0.8867(11) 0.5475(5) 1.  0 d
  O4    O2-    8 c 0.0119(10) 0.1413(10) 0.3069(4) 1.  0 d
  O5    O2-    8 c 0.4024(10) 0.6253(10) 0.5400(4) 1.  0 d
  O6    O2-    8 c 0.3534(9) 0.4843(10) 0.1951(4) 1.  0 d
  O7    O2-    8 c 0.4579(12) 0.8058(11) 0.4438(5) 1.  0 d
  O8    O2-    8 c 0.1577(10) 0.4939(10) 0.2928(4) 1.  0 d
  O9    O2-    8 c 0.1582(10) 0.2943(10) 0.1982(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0144(3) -0.0026(3) 0.0006(3) 0.0069(3) -0.0003(3) 0.0211(3)
  Cd1   0.0155(4) 0.0002(4) 0.0005(4) 0.0127(5) 0.0003(4) 0.0216(5)
  P1    0.0121(13) 0.0032(13) 0.0006(14) 0.0039(12) 0.0004(14) 0.0169(13)
  P2    0.0142(14) -0.0020(14) 0.0006(14) 0.0020(13) 0.0019(13) 0.027(2)
_refine_ls_R_factor_all            0.1081