#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002682.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_2002682
_chemical_name_systematic          'Copper(I) cadmium vanadate'
_chemical_formula_structural       'Cu Cd (V O4)'
_chemical_formula_sum              'Cd Cu O4 V'
_publ_section_title
;
Kristallstrukturuntersuchung des Kupfer-Cadmium-Oxovanadats Cu Cd V O4
;
loop_
_publ_author_name
  'Feldmann, J'
  'Muenchau, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                871
_journal_page_last                 874
_cell_length_a                     5.9213(7)
_cell_length_b                     9.065(4)
_cell_length_c                     6.635(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       356.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V5+    5.000
  Cd2+   2.000
  Cu1+   1.000
  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
  V1    V5+    4 c 0. 0.3608(2) 0.75 1.  0 d
  Cd1   Cd2+   4 a 0.5 0.5 0.5 1.  0 d
  Cu1   Cu1+   4 c 0. 0.6874(3) 0.75 1.  0 d
  O1    O2-    8 g 0.2386(12) 0.4747(8) 0.75 1.  0 d
  O2    O2-    8 f 0. 0.2533(8) 0.5423(13) 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
  V1    0.0030(8) 0. 0. 0.0074(7) 0. 0.018(1)
  Cd1   0.0077(4) 0. 0. 0.0151(4) -0.0007(3) 0.0121(4)
  Cu1   0.0404(15) 0. 0. 0.0238(10) 0. 0.0238(11)
  O1    0.008(3) -0.007(2) 0. 0.020(3) 0. 0.017(3)
  O2    0.014(3) 0. 0. 0.019(3) -0.009(3) 0.029(4)
_refine_ls_R_factor_all            0.052