The compound described by CaSnS3 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. Sn(1) is bonded to six equivalent S(1) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.064
_cell_length_b   9.064
_cell_length_c   9.064
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   526.630
_cell_formula_units_Z   4
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  0.625  0.125  0.125  1.0
  Ca  Ca1  1  0.125  0.625  0.125  1.0
  Ca  Ca2  1  0.125  0.125  0.625  1.0
  Ca  Ca3  1  0.125  0.125  0.125  1.0
  Sn  Sn4  1  0.125  0.625  0.625  1.0
  Sn  Sn5  1  0.625  0.125  0.625  1.0
  Sn  Sn6  1  0.625  0.625  0.125  1.0
  Sn  Sn7  1  0.625  0.625  0.625  1.0
  S  S8  1  0.971  0.971  0.529  1.0
  S  S9  1  0.529  0.529  0.971  1.0
  S  S10  1  0.971  0.529  0.971  1.0
  S  S11  1  0.529  0.971  0.529  1.0
  S  S12  1  0.529  0.971  0.971  1.0
  S  S13  1  0.971  0.529  0.529  1.0
  S  S14  1  0.279  0.279  0.721  1.0
  S  S15  1  0.721  0.721  0.279  1.0
  S  S16  1  0.279  0.721  0.279  1.0
  S  S17  1  0.721  0.279  0.721  1.0
  S  S18  1  0.721  0.279  0.279  1.0
  S  S19  1  0.279  0.721  0.721  1.0
[/CIF]
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The compound described by CaSnS3 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. Sn(1) is bonded to six equivalent S(1) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.064
_cell_length_b   9.064
_cell_length_c   9.064
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   526.630
_cell_formula_units_Z   4
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  0.625  0.125  0.125  1.0
  Ca  Ca1  1  0.125  0.625  0.125  1.0
  Ca  Ca2  1  0.125  0.125  0.625  1.0
  Ca  Ca3  1  0.125  0.125  0.125  1.0
  Sn  Sn4  1  0.125  0.625  0.625  1.0
  Sn  Sn5  1  0.625  0.125  0.625  1.0
  Sn  Sn6  1  0.625  0.625  0.125  1.0
  Sn  Sn7  1  0.625  0.625  0.625  1.0
  S  S8  1  0.971  0.971  0.529  1.0
  S  S9  1  0.529  0.529  0.971  1.0
  S  S10  1  0.971  0.529  0.971  1.0
  S  S11  1  0.529  0.971  0.529  1.0
  S  S12  1  0.529  0.971  0.971  1.0
  S  S13  1  0.971  0.529  0.529  1.0
  S  S14  1  0.279  0.279  0.721  1.0
  S  S15  1  0.721  0.721  0.279  1.0
  S  S16  1  0.279  0.721  0.279  1.0
  S  S17  1  0.721  0.279  0.721  1.0
  S  S18  1  0.721  0.279  0.279  1.0
  S  S19  1  0.279  0.721  0.721  1.0
[/CIF]
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