#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002415.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_2002415
_chemical_name_systematic
;
Zinc nickel tri-$-mue-oxo-hexaoxoditantalate (1.4/2.6/1)
;
_chemical_formula_structural       'Zn1.44 Ni2.56 Ta2 O9'
_chemical_formula_sum              'Ni2.56 O9 Ta2 Zn1.44'
_publ_section_title
;
Zur Kristallchemie der Oxotantalate M4 Ta2 O9. Part 2. Ueber Zn(4-x)
Ni(x) Ta2 O9
;
loop_
_publ_author_name
  'Halle, G'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    563
_journal_year                      1988
_journal_page_first                65
_journal_page_last                 69
_cell_length_a                     5.1350(2)
_cell_length_b                     5.1350(2)
_cell_length_c                     14.0858(13)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       321.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -3 c 1'
_symmetry_Int_Tables_number        165
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zn2+   2.000
  Ni2+   2.000
  Ta5+   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
  Zn1   Zn2+   4 d 0.3333 0.6667 0.0123(3) 0.36  0 d
  Ni1   Ni2+   4 d 0.3333 0.6667 0.0123(3) 0.64  0 d
  Zn2   Zn2+   4 d 0.3333 0.6667 0.3075(3) 0.36  0 d
  Ni2   Ni2+   4 d 0.3333 0.6667 0.3075(3) 0.64  0 d
  Ta1   Ta5+   4 c 0. 0. 0.3583(1) 1.  0 d
  O1    O2-   12 g 0.344(3) 0.321(3) 0.085(1) 1.  0 d
  O2    O2-    6 f 0.288(3) 0. 0.25 1.  0 d
_refine_ls_R_factor_all            0.055