#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002829.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_2002829
_chemical_name_systematic          'Rubidium tetracadmium tris(vanadate(V))'
_chemical_formula_structural       'Rb Cd4 (V O4)3'
_chemical_formula_sum              'Cd4 O12 Rb V3'
_publ_section_title
;
Zum Mineral Johillerit verwandte Oxovanadate Rb Cd4 V3 O12 und Tl Cd4
V3 O12
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  '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                663
_journal_page_last                 667
_cell_length_a                     13.058(3)
_cell_length_b                     13.528(3)
_cell_length_c                     7.0597(14)
_cell_angle_alpha                  90
_cell_angle_beta                   114.879(14)
_cell_angle_gamma                  90
_cell_volume                       1131.4
_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
  Cd2+   2.000
  Rb1+   1.000
  V5+    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+   8 f 0.22360(4) 0.16089(3) 0.15055(7) 1.  0 d
  Cd2   Cd2+   4 e 0.5 -0.23535(5) 0.25 1.  0 d
  Rb1   Rb1+   4 e 0.5 -0.52636(7) 0.25 1.  0 d
  V1    V5+    4 e 0.5 0.20376(11) 0.25 1.  0 d
  V2    V5+    8 f 0.26087(9) 0.38948(8) 0.3612(2) 1.  0 d
  Cd3   Cd2+   8 f 0.4793(1) -0.00444(9) 0.0258(2) 0.5  0 d
  O1    O2-    8 f 0.3380(4) 0.3331(3) 0.5965(7) 1.  0 d
  O2    O2-    8 f 0.4544(4) 0.2762(3) 0.0308(7) 1.  0 d
  O3    O2-    8 f 0.1154(4) 0.4017(4) 0.2912(8) 1.  0 d
  O4    O2-    8 f 0.2812(4) 0.3225(3) 0.1757(7) 1.  0 d
  O5    O2-    8 f 0.3186(4) 0.4998(3) 0.3672(8) 1.  0 d
  O6    O2-    8 f 0.4055(4) 0.1205(4) 0.2732(8) 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
  Cd1   0.0135(2) -0.0008(2) 0.0058(2) 0.0144(2) 0.0007(2) 0.0134(2)
  Cd2   0.0142(3) 0. 0.0088(2) 0.0141(3) 0. 0.0184(3)
  Rb1   0.0123(4) 0. 0.0031(3) 0.0230(4) 0. 0.0099(4)
  V1    0.0109(6) 0. 0.0035(6) 0.0122(6) 0. 0.0136(7)
  V2    0.0121(5) -0.0007(4) 0.0043(4) 0.0115(4) 0.0002(4) 0.0132(5)
  Cd3   0.0270(7) -0.0027(5) 0.0050(4) 0.0157(4) -0.0034(4) 0.0214(6)
  O1    0.016(2) 0.002(2) 0.009(2) 0.022(2) 0.003(2) 0.015(2)
  O2    0.016(2) 0.002(2) 0.005(2) 0.020(2) -0.002(2) 0.012(2)
  O3    0.018(2) -0.005(2) 0.011(2) 0.020(2) 0.003(2) 0.036(3)
  O4    0.026(2) -0.004(2) 0.006(2) 0.016(2) -0.004(2) 0.010(2)
  O5    0.020(2) -0.003(2) 0.012(2) 0.013(2) -0.002(2) 0.029(3)
  O6    0.014(2) -0.001(2) 0.005(2) 0.022(2) 0.004(2) 0.028(3)
_refine_ls_R_factor_all            0.0884