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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008745.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_1008745
loop_
_publ_author_name
'Klein, S'
'Weitzel, H'
_publ_section_title
;
Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit
;
_journal_coden_ASTM              ACACBN
_journal_name_full               'Acta Crystallographica A (24,1968-38,1982)'
_journal_page_first              587
_journal_page_last               591
_journal_paper_doi               10.1107/S0567739476001253
_journal_volume                  32
_journal_year                    1976
_chemical_compound_source        natural
_chemical_formula_structural     'Mn (Nb0.5 Ta0.5)2 O6'
_chemical_formula_sum            'Mn Nb O6 Ta'
_chemical_name_mineral           Manganotantalite
_chemical_name_systematic        'Manganese niobium tantalum oxide *'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.418(0)
_cell_length_b                   5.76(0)
_cell_length_c                   5.099(0)
_cell_volume                     423.5
_exptl_crystal_density_meas      7.95
_refine_ls_R_factor_all          0.078
_cod_database_code               1008745
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_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
Mn1 Mn2+ 4 c 0. 0.1769(6) 0.25 1. 0 d
Nb1 Nb5+ 8 d 0.1627(1) 0.3233(2) 0.7643(2) 0.5 0 d
Ta1 Ta5+ 8 d 0.1627(1) 0.3233(2) 0.7643(2) 0.5 0 d
O1 O2- 8 d 0.0993(1) 0.4019(2) 0.4422(3) 1. 0 d
O2 O2- 8 d 0.0828(1) 0.1159(2) 0.9022(3) 1. 0 d
O3 O2- 8 d 0.2562(1) 0.1266(2) 0.5913(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Nb5+ 5.000
Ta5+ 5.000
O2- -2.000