The material structure described by Cr2InS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CrS4 tetrahedra that share corners with six equivalent Cr(2)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the second Cr site, Cr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Cr(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cr(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Cr2InS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.374
_cell_length_b   7.374
_cell_length_c   7.374
_cell_angle_alpha   121.086
_cell_angle_beta   119.243
_cell_angle_gamma   89.722
_symmetry_Int_Tables_number   1
_cell_volume   282.734
_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  0.621  0.371  0.250  1.0
  Cr  Cr1  1  0.379  0.629  0.750  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  In  In4  1  0.500  0.000  0.500  1.0
  In  In5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.227  0.252  0.975  1.0
  S  S7  1  0.777  0.252  0.525  1.0
  S  S8  1  0.766  0.268  0.002  1.0
  S  S9  1  0.766  0.765  0.498  1.0
  S  S10  1  0.773  0.748  0.025  1.0
  S  S11  1  0.223  0.748  0.475  1.0
  S  S12  1  0.234  0.732  0.998  1.0
  S  S13  1  0.234  0.235  0.502  1.0
[/CIF]
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The material structure described by Cr2InS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CrS4 tetrahedra that share corners with six equivalent Cr(2)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the second Cr site, Cr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Cr(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cr(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Cr2InS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.374
_cell_length_b   7.374
_cell_length_c   7.374
_cell_angle_alpha   121.086
_cell_angle_beta   119.243
_cell_angle_gamma   89.722
_symmetry_Int_Tables_number   1
_cell_volume   282.734
_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  0.621  0.371  0.250  1.0
  Cr  Cr1  1  0.379  0.629  0.750  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  In  In4  1  0.500  0.000  0.500  1.0
  In  In5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.227  0.252  0.975  1.0
  S  S7  1  0.777  0.252  0.525  1.0
  S  S8  1  0.766  0.268  0.002  1.0
  S  S9  1  0.766  0.765  0.498  1.0
  S  S10  1  0.773  0.748  0.025  1.0
  S  S11  1  0.223  0.748  0.475  1.0
  S  S12  1  0.234  0.732  0.998  1.0
  S  S13  1  0.234  0.235  0.502  1.0
[/CIF]
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