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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006091.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_1006091
loop_
_publ_author_name
'Norwig, J'
'Weitzel, H'
'Paulus, H'
'Lautenschlaeger, G'
'Rodriguez-Carvajal, J'
'Fuess, H'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              476
_journal_page_last               483
_journal_paper_doi               10.1006/jssc.1995.1162
_journal_volume                  115
_journal_year                    1995
_chemical_formula_structural     '(Cu0.85 Zn0.15) Nb2 O6'
_chemical_formula_sum            'Cu0.85 Nb2 O6 Zn0.15'
_chemical_name_systematic        'Copper zinc niobium oxide (0.85/0.15/2/6)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.451(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0070(1)
_cell_length_b                   14.1706(2)
_cell_length_c                   5.7547(1)
_cell_volume                     408.2
_refine_ls_R_factor_all          0.041
_cod_original_formula_sum        'Cu.85 Nb2 O6 Zn.15'
_cod_database_code               1006091
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Zn2+ 2.000
Nb5+ 5.000
O2- -2.000
