The material described by FeCr2S4 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CrS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Fe(1) atom. In the second S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Cr2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.175
_cell_length_b   6.175
_cell_length_c   5.674
_cell_angle_alpha   65.931
_cell_angle_beta   65.931
_cell_angle_gamma   29.884
_symmetry_Int_Tables_number   1
_cell_volume   97.714
_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
  Cr  Cr0  1  0.262  0.262  0.681  1.0
  Cr  Cr1  1  0.738  0.738  0.319  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.362  0.362  0.979  1.0
  S  S4  1  0.638  0.638  0.021  1.0
  S  S5  1  0.106  0.106  0.560  1.0
  S  S6  1  0.894  0.894  0.440  1.0
[/CIF]
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The material described by FeCr2S4 crystallizes in the monoclinic C2/m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CrS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with six equivalent Cr(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Cr(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Fe(1) atom. In the second S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Cr(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Cr2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.175
_cell_length_b   6.175
_cell_length_c   5.674
_cell_angle_alpha   65.931
_cell_angle_beta   65.931
_cell_angle_gamma   29.884
_symmetry_Int_Tables_number   1
_cell_volume   97.714
_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
  Cr  Cr0  1  0.262  0.262  0.681  1.0
  Cr  Cr1  1  0.738  0.738  0.319  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.362  0.362  0.979  1.0
  S  S4  1  0.638  0.638  0.021  1.0
  S  S5  1  0.106  0.106  0.560  1.0
  S  S6  1  0.894  0.894  0.440  1.0
[/CIF]
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