#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/23/2002396.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_2002396
loop_
_publ_author_name
'Rohweder, U'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Synthese und Kristallstruktur von Mn4 Nb2 O9 und Mn2 Zn2 Nb2 O9
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              79
_journal_page_last               86
_journal_paper_doi               10.1016/0022-5088(88)90237-8
_journal_volume                  138
_journal_year                    1988
_chemical_formula_structural     'Mn2 Zn2 (Nb2 O9)'
_chemical_formula_sum            'Mn2 Nb2 O9 Zn2'
_chemical_name_systematic
;
Dimanganese dizinc tri-$-mue-oxo-hexaoxodiniobate
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.2617(7)
_cell_length_b                   5.2617(7)
_cell_length_c                   14.3422(43)
_cell_volume                     343.9
_refine_ls_R_factor_all          0.053
_cod_database_code               2002396
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-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
Nb1 Nb5+ 2 a 0. 0. 0.3591(4) 1. 0 d
Nb2 Nb5+ 2 a 0. 0. 0.1411(4) 1. 0 d
Zn1 Zn2+ 2 b 0.3333 0.6667 0.3035(4) 1. 0 d
Zn2 Zn2+ 2 c 0.6667 0.3333 0.2064(5) 1. 0 d
Mn1 Mn2+ 2 b 0.3333 0.6667 0.0175(6) 1. 0 d
Mn2 Mn2+ 2 c 0.6667 0.3333 0.4876(5) 1. 0 d
O1 O2- 6 d 0.337(4) 0.311(5) 0.088(1) 1. 0 d
O2 O2- 6 d 0.308(4) 0.334(4) 0.413(1) 1. 0 d
O3 O2- 6 d 0.275(3) 0.999(6) 0.259(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Zn2+ 2.000
Mn2+ 2.000
O2- -2.000
