The crystal structure described by Mn4Te3Se is Modderite-derived structured and crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Te(2) and three equivalent Se(1) atoms to form distorted MnTe3Se3 octahedra that share corners with six equivalent Mn(1)Te3Se3 octahedra, corners with six equivalent Mn(2)Te6 octahedra, edges with six equivalent Mn(1)Te3Se3 octahedra,  a faceface with one Mn(1)Te3Se3 octahedra, and  a faceface with one Mn(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form MnTe6 octahedra that share corners with six equivalent Mn(1)Te3Se3 octahedra, corners with six equivalent Mn(2)Te6 octahedra, edges with six equivalent Mn(2)Te6 octahedra,  a faceface with one Mn(1)Te3Se3 octahedra, and  a faceface with one Mn(2)Te6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to six equivalent Mn(2) atoms. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Mn(2) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4Te3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.132
_cell_length_b   4.132
_cell_length_c   11.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.956
_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  0.115  1.0
  Mn  Mn1  1  0.000  0.000  0.626  1.0
  Mn  Mn2  1  0.000  0.000  0.374  1.0
  Mn  Mn3  1  0.000  0.000  0.885  1.0
  Te  Te4  1  0.667  0.333  0.500  1.0
  Te  Te5  1  0.333  0.667  0.248  1.0
  Te  Te6  1  0.333  0.667  0.752  1.0
  Se  Se7  1  0.667  0.333  0.000  1.0
[/CIF]
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The crystal structure described by Mn4Te3Se is Modderite-derived structured and crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Te(2) and three equivalent Se(1) atoms to form distorted MnTe3Se3 octahedra that share corners with six equivalent Mn(1)Te3Se3 octahedra, corners with six equivalent Mn(2)Te6 octahedra, edges with six equivalent Mn(1)Te3Se3 octahedra,  a faceface with one Mn(1)Te3Se3 octahedra, and  a faceface with one Mn(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form MnTe6 octahedra that share corners with six equivalent Mn(1)Te3Se3 octahedra, corners with six equivalent Mn(2)Te6 octahedra, edges with six equivalent Mn(2)Te6 octahedra,  a faceface with one Mn(1)Te3Se3 octahedra, and  a faceface with one Mn(2)Te6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to six equivalent Mn(2) atoms. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Mn(2) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4Te3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.132
_cell_length_b   4.132
_cell_length_c   11.902
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   175.956
_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  0.115  1.0
  Mn  Mn1  1  0.000  0.000  0.626  1.0
  Mn  Mn2  1  0.000  0.000  0.374  1.0
  Mn  Mn3  1  0.000  0.000  0.885  1.0
  Te  Te4  1  0.667  0.333  0.500  1.0
  Te  Te5  1  0.333  0.667  0.248  1.0
  Te  Te6  1  0.333  0.667  0.752  1.0
  Se  Se7  1  0.667  0.333  0.000  1.0
[/CIF]
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