The crystal structure described by CaSnS3 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Sn(1) is bonded to six equivalent S(1) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 35°. S(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.795
_cell_length_b   6.795
_cell_length_c   6.795
_cell_angle_alpha   62.786
_cell_angle_beta   62.786
_cell_angle_gamma   62.786
_symmetry_Int_Tables_number   1
_cell_volume   235.570
_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  0.250  0.250  0.250  1.0
  Ca  Ca1  1  0.750  0.750  0.750  1.0
  Sn  Sn2  1  0.500  0.500  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.860  0.640  0.250  1.0
  S  S5  1  0.250  0.860  0.640  1.0
  S  S6  1  0.640  0.250  0.860  1.0
  S  S7  1  0.750  0.140  0.360  1.0
  S  S8  1  0.360  0.750  0.140  1.0
  S  S9  1  0.140  0.360  0.750  1.0
[/CIF]
.
The crystal structure described by CaSnS3 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Sn(1) is bonded to six equivalent S(1) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 35°. S(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.795
_cell_length_b   6.795
_cell_length_c   6.795
_cell_angle_alpha   62.786
_cell_angle_beta   62.786
_cell_angle_gamma   62.786
_symmetry_Int_Tables_number   1
_cell_volume   235.570
_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  0.250  0.250  0.250  1.0
  Ca  Ca1  1  0.750  0.750  0.750  1.0
  Sn  Sn2  1  0.500  0.500  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.860  0.640  0.250  1.0
  S  S5  1  0.250  0.860  0.640  1.0
  S  S6  1  0.640  0.250  0.860  1.0
  S  S7  1  0.750  0.140  0.360  1.0
  S  S8  1  0.360  0.750  0.140  1.0
  S  S9  1  0.140  0.360  0.750  1.0
[/CIF]
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