The crystal structure described by Ca(FeS2)4 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 Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing FeS6 octahedra. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form edge-sharing FeS6 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(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.554
_cell_length_b   7.554
_cell_length_c   7.554
_cell_angle_alpha   52.106
_cell_angle_beta   52.106
_cell_angle_gamma   52.106
_symmetry_Int_Tables_number   1
_cell_volume   248.205
_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
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.266  0.772  0.772  1.0
  S  S6  1  0.228  0.228  0.734  1.0
  S  S7  1  0.734  0.228  0.228  1.0
  S  S8  1  0.228  0.734  0.228  1.0
  S  S9  1  0.268  0.268  0.268  1.0
  S  S10  1  0.732  0.732  0.732  1.0
  S  S11  1  0.772  0.266  0.772  1.0
  S  S12  1  0.772  0.772  0.266  1.0
[/CIF]
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The crystal structure described by Ca(FeS2)4 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 Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing FeS6 octahedra. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form edge-sharing FeS6 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(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.554
_cell_length_b   7.554
_cell_length_c   7.554
_cell_angle_alpha   52.106
_cell_angle_beta   52.106
_cell_angle_gamma   52.106
_symmetry_Int_Tables_number   1
_cell_volume   248.205
_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
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.266  0.772  0.772  1.0
  S  S6  1  0.228  0.228  0.734  1.0
  S  S7  1  0.734  0.228  0.228  1.0
  S  S8  1  0.228  0.734  0.228  1.0
  S  S9  1  0.268  0.268  0.268  1.0
  S  S10  1  0.732  0.732  0.732  1.0
  S  S11  1  0.772  0.266  0.772  1.0
  S  S12  1  0.772  0.772  0.266  1.0
[/CIF]
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