#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002831.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_2002831
_chemical_name_systematic
;
Potassium cadmium copper tetracuprotrivanadate (1/0.67/0.33/1)
;
_chemical_formula_structural       'K (Cd0.67 Cu0.33) (Cu4 V3 O13)'
_chemical_formula_sum              'Cd.67 Cu4.33 K O13 V3'
_publ_section_title
;
Zu Ba Mg2 Cu8 V6 O26 isotype Alkalimetall-Cadmium-Kupferoxovanadate K
Cd0.67 Cu4.33 V3 O13, Rb Cd0.5 Cu4.5 V3 O13 sowie Tl Cd0.5 Cu4.5 V3
O13
;
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                639
_journal_page_last                 642
_cell_length_a                     10.7279(10)
_cell_length_b                     6.1547(9)
_cell_length_c                     8.363(2)
_cell_angle_alpha                  90
_cell_angle_beta                   97.684(14)
_cell_angle_gamma                  90
_cell_volume                       547.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  Cu2+   2.000
  V5+    5.000
  K1+    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
  Cd1   Cd2+   2 e 0.36355(2) 0.25 0.69254(3) 0.67  0 d
  Cu1   Cu2+   2 e 0.36355(2) 0.25 0.69254(3) 0.33  0 d
  Cu2   Cu2+   2 e -0.10439(3) 0.25 0.89162(4) 1.  0 d
  V1    V5+    2 e -0.11953(4) 0.25 0.31730(5) 1.  0 d
  Cu3   Cu2+   2 e 0.05918(3) 0.25 0.64288(4) 1.  0 d
  V2    V5+    2 e 0.49746(4) 0.25 0.36266(5) 1.  0 d
  Cu4   Cu2+   4 f 0.22535(2) -0.00210(4) 0.39149(3) 1.  0 d
  V3    V5+    2 e 0.20930(4) 0.25 1.03082(5) 1.  0 d
  K1    K1+    2 e 0.60473(6) 0.25 0.98734(8) 1.  0 d
  O1    O2-    2 e -0.1183(2) 0.25 0.6590(2) 1.  0 d
  O2    O2-    2 e 0.3352(2) 0.25 0.4318(3) 1.  0 d
  O3    O2-    4 f -0.19330(12) 0.0093(2) 0.3720(2) 1.  0 d
  O4    O2-    4 f 0.21453(14) 0.0216(3) 1.1519(2) 1.  0 d
  O5    O2-    2 e 0.0339(2) 0.25 0.4070(2) 1.  0 d
  O6    O2-    2 e -0.1190(2) 0.25 0.1188(2) 1.  0 d
  O7    O2-    2 e 0.0804(2) 0.25 0.8817(2) 1.  0 d
  O8    O2-    2 e 0.3380(2) 0.25 0.9408(3) 1.  0 d
  O9    O2-    2 e 0.6071(2) 0.25 0.5244(3) 1.  0 d
  O10   O2-    4 f 0.51591(15) 0.0309(3) 0.2487(2) 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   0.01566(8) 0. 0.00080(6) 0.01396(9) 0. 0.00840(7)
  Cu1   0.01566(8) 0. 0.00080(6) 0.01396(9) 0. 0.00840(7)
  Cu2   0.01384(12) 0. 0.00217(10) 0.0249(2) 0. 0.00828(11)
  V1    0.01089(14) 0. 0.00176(12) 0.0112(2) 0. 0.00758(14)
  Cu3   0.00959(12) 0. 0.0019(1) 0.0421(2) 0. 0.00879(12)
  V2    0.01011(14) 0. 0.00404(12) 0.0136(2) 0. 0.0130(2)
  Cu4   0.01509(8) -0.00419(7) 0.00217(7) 0.01295(9) -0.00029(7) 0.00982(8)
  V3    0.01002(14) 0. 0.00117(12) 0.0118(2) 0. 0.00892(14)
  K1    0.0154(2) 0. 0.0043(2) 0.0241(3) 0. 0.0206(2)
  O1    0.0105(6) 0. 0.0021(5) 0.0126(7) 0. 0.0102(7)
  O2    0.0113(7) 0. 0.0051(6) 0.0112(7) 0. 0.0206(8)
  O3    0.0132(5) 0.0004(4) 0.0021(4) 0.0128(5) -0.0001(4) 0.0116(5)
  O4    0.0234(6) -0.0042(5) 0.0006(4) 0.0167(6) 0.0021(5) 0.0107(5)
  O5    0.0128(7) 0. 0.0023(6) 0.0216(9) 0. 0.0123(7)
  O6    0.0258(9) 0. 0.0032(7) 0.0263(11) 0. 0.0080(7)
  O7    0.0128(7) 0. 0.0006(6) 0.0321(11) 0. 0.0117(7)
  O8    0.0151(8) 0. 0.0087(7) 0.0282(11) 0. 0.0261(10)
  O9    0.0170(8) 0. 0.0024(7) 0.0267(11) 0. 0.0147(8)
  O10   0.0223(6) .0000(6) 0.0080(5) 0.0200(7) -0.0064(6) 0.0241(6)
_refine_ls_R_factor_all            0.0347