The crystal structure described by CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form InS4 tetrahedra that share corners with six equivalent Ca(1)S6 octahedra and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the second In site, In(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent Ca(1)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 Ca(1), one In(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.891
_cell_length_b   7.891
_cell_length_c   7.891
_cell_angle_alpha   120.554
_cell_angle_beta   118.924
_cell_angle_gamma   90.458
_symmetry_Int_Tables_number   1
_cell_volume   348.662
_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  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  In  In2  1  0.386  0.636  0.750  1.0
  In  In3  1  0.614  0.364  0.250  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  In  In5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.251  0.768  0.017  1.0
  S  S7  1  0.251  0.234  0.483  1.0
  S  S8  1  0.255  0.762  0.494  1.0
  S  S9  1  0.768  0.762  0.006  1.0
  S  S10  1  0.749  0.232  0.983  1.0
  S  S11  1  0.749  0.766  0.517  1.0
  S  S12  1  0.745  0.238  0.506  1.0
  S  S13  1  0.232  0.238  0.994  1.0
[/CIF]
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The crystal structure described by CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form InS4 tetrahedra that share corners with six equivalent Ca(1)S6 octahedra and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the second In site, In(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent In(1)S4 tetrahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent Ca(1)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 Ca(1), one In(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one In(1), and one In(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.891
_cell_length_b   7.891
_cell_length_c   7.891
_cell_angle_alpha   120.554
_cell_angle_beta   118.924
_cell_angle_gamma   90.458
_symmetry_Int_Tables_number   1
_cell_volume   348.662
_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  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  In  In2  1  0.386  0.636  0.750  1.0
  In  In3  1  0.614  0.364  0.250  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  In  In5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.251  0.768  0.017  1.0
  S  S7  1  0.251  0.234  0.483  1.0
  S  S8  1  0.255  0.762  0.494  1.0
  S  S9  1  0.768  0.762  0.006  1.0
  S  S10  1  0.749  0.232  0.983  1.0
  S  S11  1  0.749  0.766  0.517  1.0
  S  S12  1  0.745  0.238  0.506  1.0
  S  S13  1  0.232  0.238  0.994  1.0
[/CIF]
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