The crystal structure described by Ca(MnS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing MnS6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent S(1) atoms to form edge-sharing MnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca(MnS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   7.815
_cell_angle_alpha   52.819
_cell_angle_beta   52.819
_cell_angle_gamma   52.819
_symmetry_Int_Tables_number   1
_cell_volume   280.677
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.279  0.762  0.762  1.0
  S  S6  1  0.238  0.238  0.721  1.0
  S  S7  1  0.721  0.238  0.238  1.0
  S  S8  1  0.238  0.721  0.238  1.0
  S  S9  1  0.269  0.269  0.269  1.0
  S  S10  1  0.731  0.731  0.731  1.0
  S  S11  1  0.762  0.279  0.762  1.0
  S  S12  1  0.762  0.762  0.279  1.0
[/CIF]
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The crystal structure described by Ca(MnS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing MnS6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent S(1) atoms to form edge-sharing MnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca(MnS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   7.815
_cell_angle_alpha   52.819
_cell_angle_beta   52.819
_cell_angle_gamma   52.819
_symmetry_Int_Tables_number   1
_cell_volume   280.677
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.279  0.762  0.762  1.0
  S  S6  1  0.238  0.238  0.721  1.0
  S  S7  1  0.721  0.238  0.238  1.0
  S  S8  1  0.238  0.721  0.238  1.0
  S  S9  1  0.269  0.269  0.269  1.0
  S  S10  1  0.731  0.731  0.731  1.0
  S  S11  1  0.762  0.279  0.762  1.0
  S  S12  1  0.762  0.762  0.279  1.0
[/CIF]
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