The compound described by Cr2FeSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CrSeS5 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(1)SeS5 octahedra, and edges with four equivalent Cr(2)Se2S4 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form CrSe2S4 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form FeSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form FeS4 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Cr2FeSeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   7.166
_cell_angle_alpha   119.943
_cell_angle_beta   119.761
_cell_angle_gamma   90.257
_symmetry_Int_Tables_number   1
_cell_volume   260.827
_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
  Cr  Cr0  1  0.244  0.495  0.749  1.0
  Cr  Cr1  1  0.746  0.495  0.251  1.0
  Cr  Cr2  1  0.750  0.491  0.741  1.0
  Cr  Cr3  1  0.750  0.008  0.259  1.0
  Fe  Fe4  1  0.391  0.891  0.500  1.0
  Fe  Fe5  1  0.121  0.121  0.000  1.0
  Se  Se6  1  0.982  0.744  0.238  1.0
  Se  Se7  1  0.506  0.744  0.762  1.0
  S  S8  1  0.511  0.739  0.228  1.0
  S  S9  1  0.511  0.282  0.772  1.0
  S  S10  1  0.520  0.256  0.264  1.0
  S  S11  1  0.992  0.256  0.736  1.0
  S  S12  1  0.989  0.259  0.270  1.0
  S  S13  1  0.989  0.719  0.730  1.0
[/CIF]
.
The compound described by Cr2FeSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CrSeS5 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(1)SeS5 octahedra, and edges with four equivalent Cr(2)Se2S4 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form CrSe2S4 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form FeSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form FeS4 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Cr2FeSeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   7.166
_cell_angle_alpha   119.943
_cell_angle_beta   119.761
_cell_angle_gamma   90.257
_symmetry_Int_Tables_number   1
_cell_volume   260.827
_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
  Cr  Cr0  1  0.244  0.495  0.749  1.0
  Cr  Cr1  1  0.746  0.495  0.251  1.0
  Cr  Cr2  1  0.750  0.491  0.741  1.0
  Cr  Cr3  1  0.750  0.008  0.259  1.0
  Fe  Fe4  1  0.391  0.891  0.500  1.0
  Fe  Fe5  1  0.121  0.121  0.000  1.0
  Se  Se6  1  0.982  0.744  0.238  1.0
  Se  Se7  1  0.506  0.744  0.762  1.0
  S  S8  1  0.511  0.739  0.228  1.0
  S  S9  1  0.511  0.282  0.772  1.0
  S  S10  1  0.520  0.256  0.264  1.0
  S  S11  1  0.992  0.256  0.736  1.0
  S  S12  1  0.989  0.259  0.270  1.0
  S  S13  1  0.989  0.719  0.730  1.0
[/CIF]
.