data_1006091
_chemical_name_systematic          'Copper zinc niobium oxide (0.85/0.15/2/6)'
_chemical_formula_structural       '(Cu0.85 Zn0.15) Nb2 O6'
_chemical_formula_sum              'Cu.85 Nb2 O6 Zn.15'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
loop_
_publ_author_name
  'Norwig, J'
  'Weitzel, H'
  'Paulus, H'
  'Lautenschlaeger, G'
  'Rodriguez-Carvajal, J'
  'Fuess, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    115
_journal_year                      1995
_journal_page_first                476
_journal_page_last                 483
_cell_length_a                     5.0070(1)
_cell_length_b                     14.1706(2)
_cell_length_c                     5.7547(1)
_cell_angle_alpha                  90
_cell_angle_beta                   91.451(1)
_cell_angle_gamma                  90
_cell_volume                       408.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Zn2+   2.000
  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
  Cu1   Cu2+   4 e 0.2518(5) 0.0011(2) 0.3383(4) 0.85  0 d
  Zn1   Zn2+   4 e 0.2518(5) 0.0011(2) 0.3383(4) 0.15  0 d
  Nb1   Nb5+   4 e 0.7371(4) 0.1599(2) 0.2014(3) 1.  0 d
  Nb2   Nb5+   4 e 0.2336(4) 0.1623(2) 0.8411(4) 1.  0 d
  O1    O2-    4 e 0.0621(6) 0.0963(2) 0.1321(5) 1.  0 d
  O2    O2-    4 e 0.5759(7) 0.0784(2) 0.3991(5) 1.  0 d
  O3    O2-    4 e 0.4049(6) 0.2448(2) 0.1430(4) 1.  0 d
  O4    O2-    4 e 0.9008(6) 0.2448(2) 0.9040(4) 1.  0 d
  O5    O2-    4 e 0.5560(6) 0.0974(2) 0.9212(5) 1.  0 d
  O6    O2-    4 e 0.0643(7) 0.0795(2) 0.6489(5) 1.  0 d
_refine_ls_R_factor_all            0.041