The crystal structure described by Mn2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Mn(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent S(1) atoms. Se(1) is bonded to six equivalent Mn(1) atoms to form SeMn6 octahedra that share corners with six equivalent S(1)Mn6 octahedra, edges with six equivalent Se(1)Mn6 octahedra, and edges with six equivalent S(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 18°. S(1) is bonded to six equivalent Mn(1) atoms to form distorted SMn6 octahedra that share corners with six equivalent Se(1)Mn6 octahedra, edges with six equivalent Se(1)Mn6 octahedra, and edges with six equivalent S(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 18°. is represented by the CIF card [CIF]
data_Mn2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.857
_cell_length_c   5.857
_cell_angle_alpha   34.185
_cell_angle_beta   34.185
_cell_angle_gamma   34.185
_symmetry_Int_Tables_number   1
_cell_volume   56.559
_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  0.222  0.222  0.222  1.0
  Mn  Mn1  1  0.778  0.778  0.778  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Mn2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Mn(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent S(1) atoms. Se(1) is bonded to six equivalent Mn(1) atoms to form SeMn6 octahedra that share corners with six equivalent S(1)Mn6 octahedra, edges with six equivalent Se(1)Mn6 octahedra, and edges with six equivalent S(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 18°. S(1) is bonded to six equivalent Mn(1) atoms to form distorted SMn6 octahedra that share corners with six equivalent Se(1)Mn6 octahedra, edges with six equivalent Se(1)Mn6 octahedra, and edges with six equivalent S(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 18°. is represented by the CIF card [CIF]
data_Mn2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.857
_cell_length_c   5.857
_cell_angle_alpha   34.185
_cell_angle_beta   34.185
_cell_angle_gamma   34.185
_symmetry_Int_Tables_number   1
_cell_volume   56.559
_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  0.222  0.222  0.222  1.0
  Mn  Mn1  1  0.778  0.778  0.778  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.500  0.500  1.0
[/CIF]
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