The compound described by MnSe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. Mn(1) is bonded to six equivalent Se(1) atoms to form corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 62°. Se(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_MnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.226
_cell_length_b   6.226
_cell_length_c   6.226
_cell_angle_alpha   89.997
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.309
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Se  Se4  1  0.371  0.371  0.371  1.0
  Se  Se5  1  0.129  0.629  0.871  1.0
  Se  Se6  1  0.871  0.129  0.629  1.0
  Se  Se7  1  0.629  0.871  0.129  1.0
  Se  Se8  1  0.629  0.629  0.629  1.0
  Se  Se9  1  0.871  0.371  0.129  1.0
  Se  Se10  1  0.129  0.871  0.371  1.0
  Se  Se11  1  0.371  0.129  0.871  1.0
[/CIF]
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The compound described by MnSe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. Mn(1) is bonded to six equivalent Se(1) atoms to form corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 62°. Se(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_MnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.226
_cell_length_b   6.226
_cell_length_c   6.226
_cell_angle_alpha   89.997
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.309
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Se  Se4  1  0.371  0.371  0.371  1.0
  Se  Se5  1  0.129  0.629  0.871  1.0
  Se  Se6  1  0.871  0.129  0.629  1.0
  Se  Se7  1  0.629  0.871  0.129  1.0
  Se  Se8  1  0.629  0.629  0.629  1.0
  Se  Se9  1  0.871  0.371  0.129  1.0
  Se  Se10  1  0.129  0.871  0.371  1.0
  Se  Se11  1  0.371  0.129  0.871  1.0
[/CIF]
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