The structure described by Ca(FeS2)4 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 Fe(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Fe(2)S6 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 Fe(1), and two equivalent Fe(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ca(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.825
_cell_length_b   6.825
_cell_length_c   6.825
_cell_angle_alpha   60.326
_cell_angle_beta   60.326
_cell_angle_gamma   60.326
_symmetry_Int_Tables_number   1
_cell_volume   226.473
_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
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.729  0.299  0.729  1.0
  S  S6  1  0.729  0.729  0.299  1.0
  S  S7  1  0.299  0.729  0.729  1.0
  S  S8  1  0.735  0.735  0.735  1.0
  S  S9  1  0.265  0.265  0.265  1.0
  S  S10  1  0.271  0.271  0.701  1.0
  S  S11  1  0.701  0.271  0.271  1.0
  S  S12  1  0.271  0.701  0.271  1.0
[/CIF]
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The structure described by Ca(FeS2)4 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 Fe(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra and edges with six equivalent Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Fe(2)S6 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 Fe(1), and two equivalent Fe(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ca(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.825
_cell_length_b   6.825
_cell_length_c   6.825
_cell_angle_alpha   60.326
_cell_angle_beta   60.326
_cell_angle_gamma   60.326
_symmetry_Int_Tables_number   1
_cell_volume   226.473
_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
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.729  0.299  0.729  1.0
  S  S6  1  0.729  0.729  0.299  1.0
  S  S7  1  0.299  0.729  0.729  1.0
  S  S8  1  0.735  0.735  0.735  1.0
  S  S9  1  0.265  0.265  0.265  1.0
  S  S10  1  0.271  0.271  0.701  1.0
  S  S11  1  0.701  0.271  0.271  1.0
  S  S12  1  0.271  0.701  0.271  1.0
[/CIF]
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