The compound described by CsFeS2 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to four equivalent Cs(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing SCs4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-79°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.489
_cell_length_b   7.489
_cell_length_c   7.489
_cell_angle_alpha   137.765
_cell_angle_beta   123.490
_cell_angle_gamma   73.011
_symmetry_Int_Tables_number   1
_cell_volume   230.314
_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
  Cs  Cs0  1  0.329  0.829  0.500  1.0
  Cs  Cs1  1  0.671  0.171  0.500  1.0
  Fe  Fe2  1  0.000  0.750  0.750  1.0
  Fe  Fe3  1  0.000  0.250  0.250  1.0
  S  S4  1  0.245  0.500  0.745  1.0
  S  S5  1  0.755  0.500  0.255  1.0
  S  S6  1  0.146  0.146  0.000  1.0
  S  S7  1  0.854  0.854  0.000  1.0
[/CIF]
.
The compound described by CsFeS2 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to four equivalent Cs(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing SCs4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-79°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.489
_cell_length_b   7.489
_cell_length_c   7.489
_cell_angle_alpha   137.765
_cell_angle_beta   123.490
_cell_angle_gamma   73.011
_symmetry_Int_Tables_number   1
_cell_volume   230.314
_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
  Cs  Cs0  1  0.329  0.829  0.500  1.0
  Cs  Cs1  1  0.671  0.171  0.500  1.0
  Fe  Fe2  1  0.000  0.750  0.750  1.0
  Fe  Fe3  1  0.000  0.250  0.250  1.0
  S  S4  1  0.245  0.500  0.745  1.0
  S  S5  1  0.755  0.500  0.255  1.0
  S  S6  1  0.146  0.146  0.000  1.0
  S  S7  1  0.854  0.854  0.000  1.0
[/CIF]
.