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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010097.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_1010097
_chemical_name_systematic          'MANGANESE(IV) SELENIDE'
_chemical_formula_structural       'Mn Se2'
_chemical_formula_sum              'Mn Se2'
_publ_section_title
;
The Crystal Structure of Manganese Diselenide and Manganese Ditelluride
;
loop_
_publ_author_name                  'Elliott, N'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    59
_journal_year                      1937
_journal_page_first                1958
_journal_page_last                 1962
_cell_length_a                     6.417(5)
_cell_length_b                     6.417(5)
_cell_length_c                     6.417(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       264.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn4+   4.000
  Se2-  -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   Mn4+   4 a 0. 0. 0. 1.  0 d
  Se1   Se2-   8 c 0.393(1) 0.393(1) 0.393(1) 1.  0 d
_cod_database_code 1010097
_journal_paper_doi 10.1021/ja01289a049