The material structure described by CaFe2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Fe(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing FeS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing SCa2Fe2 trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_CaFe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.175
_cell_length_b   5.842
_cell_length_c   13.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.467
_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  0.108  0.000  1.0
  Ca  Ca1  1  0.000  0.892  0.500  1.0
  Fe  Fe2  1  0.000  0.588  0.850  1.0
  Fe  Fe3  1  0.500  0.412  0.650  1.0
  Fe  Fe4  1  0.500  0.412  0.350  1.0
  Fe  Fe5  1  0.000  0.588  0.150  1.0
  S  S6  1  0.500  0.539  0.500  1.0
  S  S7  1  0.000  0.461  0.000  1.0
  S  S8  1  0.500  0.462  0.816  1.0
  S  S9  1  0.000  0.538  0.684  1.0
  S  S10  1  0.500  0.462  0.184  1.0
  S  S11  1  0.000  0.538  0.316  1.0
  S  S12  1  0.000  0.943  0.127  1.0
  S  S13  1  0.500  0.057  0.373  1.0
  S  S14  1  0.500  0.057  0.627  1.0
  S  S15  1  0.000  0.943  0.873  1.0
[/CIF]
.
The material structure described by CaFe2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Fe(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing FeS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing SCa2Fe2 trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_CaFe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.175
_cell_length_b   5.842
_cell_length_c   13.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.467
_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  0.108  0.000  1.0
  Ca  Ca1  1  0.000  0.892  0.500  1.0
  Fe  Fe2  1  0.000  0.588  0.850  1.0
  Fe  Fe3  1  0.500  0.412  0.650  1.0
  Fe  Fe4  1  0.500  0.412  0.350  1.0
  Fe  Fe5  1  0.000  0.588  0.150  1.0
  S  S6  1  0.500  0.539  0.500  1.0
  S  S7  1  0.000  0.461  0.000  1.0
  S  S8  1  0.500  0.462  0.816  1.0
  S  S9  1  0.000  0.538  0.684  1.0
  S  S10  1  0.500  0.462  0.184  1.0
  S  S11  1  0.000  0.538  0.316  1.0
  S  S12  1  0.000  0.943  0.127  1.0
  S  S13  1  0.500  0.057  0.373  1.0
  S  S14  1  0.500  0.057  0.627  1.0
  S  S15  1  0.000  0.943  0.873  1.0
[/CIF]
.