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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$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
_chemical_name_systematic          'Manganese niobium tantalum oxide *'
_chemical_name_mineral             'Manganotantalite'
_chemical_compound_source          'natural'
_chemical_formula_structural       'Mn (Nb0.5 Ta0.5)2 O6'
_chemical_formula_sum              'Mn Nb O6 Ta'
_publ_section_title
;
Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit
;
loop_
_publ_author_name
  'Klein, S'
  'Weitzel, H'
_journal_name_full                 'Acta Crystallographica A (24,1968-38,1982)'
_journal_coden_ASTM                ACACBN
_journal_volume                    32
_journal_year                      1976
_journal_page_first                587
_journal_page_last                 591
_cell_length_a                     14.418(0)
_cell_length_b                     5.76(0)
_cell_length_c                     5.099(0)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       423.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        7.95
_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
  Mn2+   2.000
  Nb5+   5.000
  Ta5+   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
  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
_refine_ls_R_factor_all            0.078
_cod_database_code 1008745