The material structure described by Ca(CoS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 octahedra that share corners with six equivalent Co(2)S6 octahedra and edges with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. In the second Co site, Co(2) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra and edges with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 Co(2), and two equivalent Co(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_Ca(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.308
_cell_length_b   7.308
_cell_length_c   7.308
_cell_angle_alpha   55.292
_cell_angle_beta   55.292
_cell_angle_gamma   55.292
_symmetry_Int_Tables_number   1
_cell_volume   245.829
_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
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.268  0.773  0.773  1.0
  S  S6  1  0.227  0.227  0.732  1.0
  S  S7  1  0.732  0.227  0.227  1.0
  S  S8  1  0.227  0.732  0.227  1.0
  S  S9  1  0.272  0.272  0.272  1.0
  S  S10  1  0.728  0.728  0.728  1.0
  S  S11  1  0.773  0.268  0.773  1.0
  S  S12  1  0.773  0.773  0.268  1.0
[/CIF]
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The material structure described by Ca(CoS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 octahedra that share corners with six equivalent Co(2)S6 octahedra and edges with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. In the second Co site, Co(2) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra and edges with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 Co(2), and two equivalent Co(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_Ca(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.308
_cell_length_b   7.308
_cell_length_c   7.308
_cell_angle_alpha   55.292
_cell_angle_beta   55.292
_cell_angle_gamma   55.292
_symmetry_Int_Tables_number   1
_cell_volume   245.829
_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
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.268  0.773  0.773  1.0
  S  S6  1  0.227  0.227  0.732  1.0
  S  S7  1  0.732  0.227  0.227  1.0
  S  S8  1  0.227  0.732  0.227  1.0
  S  S9  1  0.272  0.272  0.272  1.0
  S  S10  1  0.728  0.728  0.728  1.0
  S  S11  1  0.773  0.268  0.773  1.0
  S  S12  1  0.773  0.773  0.268  1.0
[/CIF]
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