The material described by CaSnS3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to twelve equivalent S(1) atoms to form CaS12 cuboctahedra that share corners with twelve equivalent Ca(1)S12 cuboctahedra, faces with six equivalent Ca(1)S12 cuboctahedra, and faces with eight equivalent Sn(1)S6 octahedra. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra and faces with eight equivalent Ca(1)S12 cuboctahedra. The corner-sharing octahedra are not tilted. S(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.011
_cell_length_b   5.011
_cell_length_c   5.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.835
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Sn  Sn1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.000  0.500  0.000  1.0
  S  S4  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by CaSnS3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to twelve equivalent S(1) atoms to form CaS12 cuboctahedra that share corners with twelve equivalent Ca(1)S12 cuboctahedra, faces with six equivalent Ca(1)S12 cuboctahedra, and faces with eight equivalent Sn(1)S6 octahedra. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra and faces with eight equivalent Ca(1)S12 cuboctahedra. The corner-sharing octahedra are not tilted. S(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.011
_cell_length_b   5.011
_cell_length_c   5.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.835
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Sn  Sn1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.000  0.500  0.000  1.0
  S  S4  1  0.500  0.000  0.000  1.0
[/CIF]
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