The crystal structure described by Ca(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. Fe(1) is bonded to six equivalent S(1) atoms to form distorted FeS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing SCaFe3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.260
_cell_length_b   7.260
_cell_length_c   7.260
_cell_angle_alpha   121.400
_cell_angle_beta   121.400
_cell_angle_gamma   87.591
_symmetry_Int_Tables_number   1
_cell_volume   264.584
_cell_formula_units_Z   2
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  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.875  0.125  0.250  1.0
  Fe  Fe3  1  0.375  0.125  0.250  1.0
  Fe  Fe4  1  0.875  0.625  0.750  1.0
  Fe  Fe5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.693  0.904  0.789  1.0
  S  S7  1  0.096  0.885  0.789  1.0
  S  S8  1  0.096  0.307  0.211  1.0
  S  S9  1  0.057  0.346  0.711  1.0
  S  S10  1  0.635  0.346  0.289  1.0
  S  S11  1  0.654  0.365  0.711  1.0
  S  S12  1  0.115  0.904  0.211  1.0
  S  S13  1  0.654  0.943  0.289  1.0
[/CIF]
.
The crystal structure described by Ca(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. Fe(1) is bonded to six equivalent S(1) atoms to form distorted FeS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing SCaFe3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.260
_cell_length_b   7.260
_cell_length_c   7.260
_cell_angle_alpha   121.400
_cell_angle_beta   121.400
_cell_angle_gamma   87.591
_symmetry_Int_Tables_number   1
_cell_volume   264.584
_cell_formula_units_Z   2
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  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.875  0.125  0.250  1.0
  Fe  Fe3  1  0.375  0.125  0.250  1.0
  Fe  Fe4  1  0.875  0.625  0.750  1.0
  Fe  Fe5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.693  0.904  0.789  1.0
  S  S7  1  0.096  0.885  0.789  1.0
  S  S8  1  0.096  0.307  0.211  1.0
  S  S9  1  0.057  0.346  0.711  1.0
  S  S10  1  0.635  0.346  0.289  1.0
  S  S11  1  0.654  0.365  0.711  1.0
  S  S12  1  0.115  0.904  0.211  1.0
  S  S13  1  0.654  0.943  0.289  1.0
[/CIF]
.