The material structure described by Ca2SnS4 crystallizes in the orthorhombic Ama2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), two equivalent Ca(2), and one Sn(1) atom to form SCa3Sn trigonal pyramids that share corners with three equivalent S(2)Ca4Sn trigonal bipyramids, corners with two equivalent S(1)Ca3Sn trigonal pyramids, and edges with two equivalent S(2)Ca4Sn trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sn(1) atom to form distorted SCa4Sn trigonal bipyramids that share corners with four equivalent S(2)Ca4Sn trigonal bipyramids, corners with three equivalent S(1)Ca3Sn trigonal pyramids, and edges with two equivalent S(1)Ca3Sn trigonal pyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent 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   6.185
_cell_length_b   6.185
_cell_length_c   9.737
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.596
_symmetry_Int_Tables_number   1
_cell_volume   348.626
_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  0.524  0.145  0.250  1.0
  Ca  Ca1  1  0.145  0.524  0.750  1.0
  Ca  Ca2  1  0.792  0.792  0.500  1.0
  Ca  Ca3  1  0.792  0.792  0.000  1.0
  Sn  Sn4  1  0.099  0.543  0.250  1.0
  Sn  Sn5  1  0.543  0.099  0.750  1.0
  S  S6  1  0.052  0.920  0.250  1.0
  S  S7  1  0.920  0.052  0.750  1.0
  S  S8  1  0.508  0.618  0.250  1.0
  S  S9  1  0.618  0.508  0.750  1.0
  S  S10  1  0.884  0.348  0.447  1.0
  S  S11  1  0.348  0.884  0.553  1.0
  S  S12  1  0.884  0.348  0.053  1.0
  S  S13  1  0.348  0.884  0.947  1.0
[/CIF]
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The material structure described by Ca2SnS4 crystallizes in the orthorhombic Ama2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), two equivalent Ca(2), and one Sn(1) atom to form SCa3Sn trigonal pyramids that share corners with three equivalent S(2)Ca4Sn trigonal bipyramids, corners with two equivalent S(1)Ca3Sn trigonal pyramids, and edges with two equivalent S(2)Ca4Sn trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sn(1) atom to form distorted SCa4Sn trigonal bipyramids that share corners with four equivalent S(2)Ca4Sn trigonal bipyramids, corners with three equivalent S(1)Ca3Sn trigonal pyramids, and edges with two equivalent S(1)Ca3Sn trigonal pyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent 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   6.185
_cell_length_b   6.185
_cell_length_c   9.737
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.596
_symmetry_Int_Tables_number   1
_cell_volume   348.626
_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  0.524  0.145  0.250  1.0
  Ca  Ca1  1  0.145  0.524  0.750  1.0
  Ca  Ca2  1  0.792  0.792  0.500  1.0
  Ca  Ca3  1  0.792  0.792  0.000  1.0
  Sn  Sn4  1  0.099  0.543  0.250  1.0
  Sn  Sn5  1  0.543  0.099  0.750  1.0
  S  S6  1  0.052  0.920  0.250  1.0
  S  S7  1  0.920  0.052  0.750  1.0
  S  S8  1  0.508  0.618  0.250  1.0
  S  S9  1  0.618  0.508  0.750  1.0
  S  S10  1  0.884  0.348  0.447  1.0
  S  S11  1  0.348  0.884  0.553  1.0
  S  S12  1  0.884  0.348  0.053  1.0
  S  S13  1  0.348  0.884  0.947  1.0
[/CIF]
.