#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002147.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_2002147
_chemical_name_systematic          'Tricopper trizinc bis(tellurate)'
_chemical_formula_structural       'Cu3 Zn3 (Te O6)2'
_chemical_formula_sum              'Cu3 O12 Te2 Zn3'
_publ_section_title
;
Zur Kristallchemie der Kupfer(II)-Zink-Tellurate Cu5 Zn4 Te3 O18 und
Cu1.5 Zn1.5 Te O6, mit einer Notiz ueber Cu1.5 Co1.5 Te O6
;
loop_
_publ_author_name
  'Mueller-Buschbaum, H'
  'Wulff, L'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    53
_journal_year                      1998
_journal_page_first                53
_journal_page_last                 57
_cell_length_a                     9.5565(5)
_cell_length_b                     9.5565(5)
_cell_length_c                     9.5565(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       872.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I a -3'
_symmetry_Int_Tables_number        206
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  'y,z,x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  'z,x,y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '-x,-y,-z'
  '-x,y,1/2+z'
  '1/2+x,-y,z'
  'x,1/2+y,-z'
  '-y,-z,-x'
  'y,1/2+z,-x'
  '-y,z,1/2+x'
  '1/2+y,-z,x'
  '-z,-x,-y'
  '1/2+z,-x,y'
  'z,1/2+x,-y'
  '-z,x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  Cu2+   2.000
  Zn2+   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
  Te1   Te6+   8 b 0.25 0.25 0.25 1.  0 d
  Cu1   Cu2+  24 d 0.96894(13) 0. 0.25 0.5  0 d
  Zn1   Zn2+  24 d 0.96894(13) 0. 0.25 0.5  0 d
  O1    O2-   48 e 0.3689(3) 0.1739(3) 0.3948(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
  Te1   0.0048(3) -0.00003(7) -0.00003(7) 0.0048(3) -0.00003(7) 0.0048(3)
  Cu1   0.0076(5) 0. 0. 0.0076(4) -0.0032(2) 0.0125(4)
  Zn1   0.0076(5) 0. 0. 0.0076(4) -0.0032(2) 0.0125(4)
  O1    0.0086(11) 0.0002(7) -0.0025(8) 0.0081(10) 0.0004(8) 0.0081(10)
_refine_ls_R_factor_all            0.0434
_cod_database_code 2002147