#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002719.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_2002719
_chemical_name_systematic
;
Cadmium copper magnesium lead vanadium oxide (1/1.5/1.5/0.5/3/12)
;
_chemical_formula_structural       '(Cd Cu) (Cu0.5 Mg1.5) Pb.5 V3 O12'
_chemical_formula_sum            'Cd Cu1.5 Mg1.5 O12 Pb0.5 V3'
_[local]_cod_chemical_formula_sum_orig 'Cd Cu1.5 Mg1.5 O12 Pb.5 V3'
_publ_section_title
;
Synthese und Kristallstruktur einer mit dem Johillerit verwandten
Verbindung Cd Cu1.5 Mg1.5 Pb0.5 V3 O12
;
loop_
_publ_author_name
  '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                1158
_journal_page_last                 1162
_cell_length_a                     12.417(5)
_cell_length_b                     12.983(6)
_cell_length_c                     6.911(3)
_cell_angle_alpha                  90
_cell_angle_beta                   113.02(3)
_cell_angle_gamma                  90
_cell_volume                       1025.4
_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
  Cu1+   1.330
  Pb4+   4.000
  V5+    5.000
  Mg2+   2.000
  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 e 0.5 0.23768(2) 0.25 0.6667  0 d
  Cu1   Cu1+   4 e 0.5 0.23768(2) 0.25 0.3333  0 d
  Pb1   Pb4+   4 e 0.5 0.51128(3) 0.25 0.5  0 d
  V1    V5+    8 f 0.73600(3) 0.38977(3) 0.62905(6) 1.  0 d
  Cu2   Cu1+   8 f 0.71887(5) 0.34136(5) 0.13224(9) 0.25  0 d
  Mg1   Mg2+   8 f 0.71887(5) 0.34136(5) 0.13224(9) 0.75  0 d
  V2    V5+    4 e 0.5 0.21594(5) 0.75 1.  0 d
  Cu3   Cu1+   4 e 0.5 -0.01160(6) 0.25 0.6667  0 d
  Cd2   Cd2+   4 b 0.5 0. 0. 0.3333  0 d
  O1    O2-    8 f 0.4575(2) 0.2913(2) -0.4730(3) 1.  0 d
  O2    O2-    8 f 0.8831(2) 0.4068(2) 0.6914(3) 1.  0 d
  O3    O2-    8 f 0.6682(2) 0.5061(2) 0.6110(3) 1.  0 d
  O4    O2-    8 f 0.3960(2) 0.1298(2) -0.2522(3) 1.  0 d
  O5    O2-    8 f 0.6672(2) 0.3327(2) 0.3889(3) 1.  0 d
  O6    O2-    8 f 0.7207(2) 0.3175(2) -0.1758(3) 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   0.01238(8) 0. 0.00604(6) 0.01772(13) 0. 0.01359(9)
  Cu1   0.01238(8) 0. 0.00604(6) 0.01772(13) 0. 0.01359(9)
  Pb1   0.01550(12) 0. -0.00078(14) 0.0297(2) 0. 0.0701(3)
  V1    0.01524(12) 0.0005(2) 0.00556(10) 0.0143(2) 0.0004(2) 0.01541(14)
  Cu2   0.0155(2) -0.0007(2) 0.00835(15) 0.0166(3) -0.0024(2) 0.0168(2)
  Mg1   0.0155(2) -0.0007(2) 0.00835(15) 0.0166(3) -0.0024(2) 0.0168(2)
  V2    0.0235(2) 0. 0.0061(2) 0.0152(3) 0. 0.0152(2)
  Cu3   0.0193(3) 0. 0.0062(2) 0.0181(3) 0. 0.0351(3)
  Cd2   0.0539(6) 0.0071(5) -0.0281(5) 0.0199(5) -0.0096(5) 0.0520(6)
  O1    0.0237(8) 0.0021(8) 0.0020(6) 0.0383(11) 0.0106(7) 0.0093(7)
  O2    0.0244(7) 0.0004(7) 0.0117(6) 0.0231(10) 0.0061(9) 0.0401(10)
  O3    0.0340(8) 0.0045(8) 0.0120(6) 0.0221(9) -0.0029(8) 0.0233(7)
  O4    0.0225(7) 0.0002(8) 0.0051(7) 0.0246(10) 0.0070(9) 0.0375(10)
  O5    0.0424(9) -0.0214(8) 0.0110(6) 0.0298(10) -0.0092(8) 0.0175(8)
  O6    0.0383(9) 0.0076(9) 0.0131(6) 0.0403(12) 0.0030(8) 0.0173(7)
_refine_ls_R_factor_all            0.063