The material structure described by CaSnS3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing SnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a T-shaped geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa3Sn2 square pyramids. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.551
_cell_length_b   6.915
_cell_length_c   10.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.990
_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  0.762  0.250  0.911  1.0
  Ca  Ca1  1  0.262  0.250  0.589  1.0
  Ca  Ca2  1  0.238  0.750  0.089  1.0
  Ca  Ca3  1  0.738  0.750  0.411  1.0
  Sn  Sn4  1  0.125  0.250  0.247  1.0
  Sn  Sn5  1  0.625  0.250  0.253  1.0
  Sn  Sn6  1  0.875  0.750  0.753  1.0
  Sn  Sn7  1  0.375  0.750  0.747  1.0
  S  S8  1  0.896  0.250  0.444  1.0
  S  S9  1  0.396  0.250  0.056  1.0
  S  S10  1  0.104  0.750  0.556  1.0
  S  S11  1  0.604  0.750  0.944  1.0
  S  S12  1  0.887  0.502  0.155  1.0
  S  S13  1  0.387  0.998  0.345  1.0
  S  S14  1  0.113  0.002  0.845  1.0
  S  S15  1  0.613  0.498  0.655  1.0
  S  S16  1  0.113  0.498  0.845  1.0
  S  S17  1  0.613  0.002  0.655  1.0
  S  S18  1  0.887  0.998  0.155  1.0
  S  S19  1  0.387  0.502  0.345  1.0
[/CIF]
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The material structure described by CaSnS3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing SnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a T-shaped geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing SCa3Sn2 square pyramids. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.551
_cell_length_b   6.915
_cell_length_c   10.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.990
_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  0.762  0.250  0.911  1.0
  Ca  Ca1  1  0.262  0.250  0.589  1.0
  Ca  Ca2  1  0.238  0.750  0.089  1.0
  Ca  Ca3  1  0.738  0.750  0.411  1.0
  Sn  Sn4  1  0.125  0.250  0.247  1.0
  Sn  Sn5  1  0.625  0.250  0.253  1.0
  Sn  Sn6  1  0.875  0.750  0.753  1.0
  Sn  Sn7  1  0.375  0.750  0.747  1.0
  S  S8  1  0.896  0.250  0.444  1.0
  S  S9  1  0.396  0.250  0.056  1.0
  S  S10  1  0.104  0.750  0.556  1.0
  S  S11  1  0.604  0.750  0.944  1.0
  S  S12  1  0.887  0.502  0.155  1.0
  S  S13  1  0.387  0.998  0.345  1.0
  S  S14  1  0.113  0.002  0.845  1.0
  S  S15  1  0.613  0.498  0.655  1.0
  S  S16  1  0.113  0.498  0.845  1.0
  S  S17  1  0.613  0.002  0.655  1.0
  S  S18  1  0.887  0.998  0.155  1.0
  S  S19  1  0.387  0.502  0.345  1.0
[/CIF]
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