#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002115.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_2002115
_chemical_name_systematic          'Zinc vanadium niobium oxide (1/.24/1.76/6)'
_chemical_formula_structural       'Zn (V.12 Nb.88)2 O6'
_chemical_formula_sum            'Nb1.76 O6 V0.24 Zn'
_[local]_cod_chemical_formula_sum_orig 'Nb1.76 O6 V.24 Zn'
_publ_section_title
;
Kristallchemische Untersuchungen an den Phasen: (I) Zn (V.~12~
Nb~.88~)~2~ O~6~, (II) Zn (V.~28~ Ta~.72~)~2~ O~6~ und (III) Zn
(Nb~.58~ Ta~.42~)~2~ O~6~
;
loop_
_publ_author_name
  'Waburg, M'
  'M, ller-Buschbaum H K'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    542
_journal_year                      1986
_journal_page_first                31
_journal_page_last                 36
_cell_length_a                     14.113(2)
_cell_length_b                     5.693(1)
_cell_length_c                     5.025(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       403.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zn2+   2.000
  V5+    5.000
  Nb5+   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 c 0. 0.3258(5) 0.25 1.  0 d
  V1    V5+    8 d 0.1614(1) 0.1813(2) 0.7573(3) 0.12  0 d
  Nb1   Nb5+   8 d 0.1614(1) 0.1813(2) 0.7573(3) 0.88  0 d
  O1    O2-    8 d 0.095(1) 0.109(2) 0.075(2) 1.  0 d
  O2    O2-    8 d 0.422(1) 0.120(2) 0.087(3) 1.  0 d
  O3    O2-    8 d 0.756(1) 0.119(2) 0.077(2) 1.  0 d
_refine_ls_R_factor_all            0.086
_cod_database_code 2002115
_journal_paper_doi 10.1002/zaac.19865421106