The compound described by MnNiSe2 crystallizes in the trigonal P-3m1 space group. Mn(1) is bonded to two equivalent Ni(1) and six equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MnNi2Se6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Mn(1) and six equivalent Se(1) atoms. Se(1) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_MnNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.639
_cell_length_b   3.639
_cell_length_c   5.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   61.069
_cell_formula_units_Z   1
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  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.667  0.333  0.258  1.0
  Se  Se3  1  0.333  0.667  0.742  1.0
[/CIF]
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The compound described by MnNiSe2 crystallizes in the trigonal P-3m1 space group. Mn(1) is bonded to two equivalent Ni(1) and six equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MnNi2Se6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Mn(1) and six equivalent Se(1) atoms. Se(1) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_MnNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.639
_cell_length_b   3.639
_cell_length_c   5.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   61.069
_cell_formula_units_Z   1
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  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.667  0.333  0.258  1.0
  Se  Se3  1  0.333  0.667  0.742  1.0
[/CIF]
.