The compound described by CaMnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. S(1) is bonded to three equivalent Ca(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing SCa3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaMnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.607
_cell_length_b   6.607
_cell_length_c   6.607
_cell_angle_alpha   34.035
_cell_angle_beta   34.035
_cell_angle_gamma   34.035
_symmetry_Int_Tables_number   1
_cell_volume   80.552
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.242  0.242  0.242  1.0
  S  S3  1  0.758  0.758  0.758  1.0
[/CIF]
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The compound described by CaMnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. S(1) is bonded to three equivalent Ca(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing SCa3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaMnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.607
_cell_length_b   6.607
_cell_length_c   6.607
_cell_angle_alpha   34.035
_cell_angle_beta   34.035
_cell_angle_gamma   34.035
_symmetry_Int_Tables_number   1
_cell_volume   80.552
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.242  0.242  0.242  1.0
  S  S3  1  0.758  0.758  0.758  1.0
[/CIF]
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