The structure described by Ca2SnS4 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with four equivalent Ca(2)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. In the second Ca site, Ca(2) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with four equivalent Ca(1)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Ca(1)S4 tetrahedra and corners with four equivalent Ca(2)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.535
_cell_length_c   7.535
_cell_angle_alpha   133.524
_cell_angle_beta   133.524
_cell_angle_gamma   67.833
_symmetry_Int_Tables_number   1
_cell_volume   221.052
_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  0.250  0.750  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Sn  Sn2  1  0.750  0.250  0.500  1.0
  S  S3  1  0.867  0.914  0.520  1.0
  S  S4  1  0.394  0.346  0.480  1.0
  S  S5  1  0.086  0.606  0.952  1.0
  S  S6  1  0.654  0.133  0.048  1.0
[/CIF]
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The structure described by Ca2SnS4 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with four equivalent Ca(2)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. In the second Ca site, Ca(2) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with four equivalent Ca(1)S4 tetrahedra and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Ca(1)S4 tetrahedra and corners with four equivalent Ca(2)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.535
_cell_length_c   7.535
_cell_angle_alpha   133.524
_cell_angle_beta   133.524
_cell_angle_gamma   67.833
_symmetry_Int_Tables_number   1
_cell_volume   221.052
_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  0.250  0.750  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Sn  Sn2  1  0.750  0.250  0.500  1.0
  S  S3  1  0.867  0.914  0.520  1.0
  S  S4  1  0.394  0.346  0.480  1.0
  S  S5  1  0.086  0.606  0.952  1.0
  S  S6  1  0.654  0.133  0.048  1.0
[/CIF]
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