The compound described by Ca2SnS4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CaS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with ten equivalent Ca(1)S6 octahedra,  an edgeedge with one Ca(1)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 37-73°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with four equivalent Sn(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with seven equivalent S(2)Ca3Sn tetrahedra, corners with two equivalent S(1)Ca3Sn2 trigonal bipyramids, edges with three equivalent S(2)Ca3Sn tetrahedra, and edges with five equivalent S(1)Ca3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Ca(1) and one Sn(1) atom to form distorted SCa3Sn tetrahedra that share corners with seven equivalent S(2)Ca3Sn tetrahedra, corners with seven equivalent S(1)Ca3Sn2 trigonal bipyramids, and edges with three equivalent S(1)Ca3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.883
_cell_length_b   7.341
_cell_length_c   13.552
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.737
_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  0.989  0.903  0.855  1.0
  Ca  Ca1  1  0.489  0.597  0.145  1.0
  Ca  Ca2  1  0.011  0.403  0.645  1.0
  Ca  Ca3  1  0.511  0.097  0.355  1.0
  Ca  Ca4  1  0.011  0.097  0.145  1.0
  Ca  Ca5  1  0.511  0.403  0.855  1.0
  Ca  Ca6  1  0.989  0.597  0.355  1.0
  Ca  Ca7  1  0.489  0.903  0.645  1.0
  Sn  Sn8  1  0.000  0.000  0.500  1.0
  Sn  Sn9  1  0.500  0.500  0.500  1.0
  Sn  Sn10  1  0.000  0.500  0.000  1.0
  Sn  Sn11  1  0.500  0.000  0.000  1.0
  S  S12  1  0.810  0.696  0.552  1.0
  S  S13  1  0.310  0.804  0.448  1.0
  S  S14  1  0.190  0.196  0.948  1.0
  S  S15  1  0.690  0.304  0.052  1.0
  S  S16  1  0.190  0.304  0.448  1.0
  S  S17  1  0.690  0.196  0.552  1.0
  S  S18  1  0.810  0.804  0.052  1.0
  S  S19  1  0.310  0.696  0.948  1.0
  S  S20  1  0.118  0.040  0.674  1.0
  S  S21  1  0.618  0.460  0.326  1.0
  S  S22  1  0.882  0.540  0.826  1.0
  S  S23  1  0.382  0.960  0.174  1.0
  S  S24  1  0.882  0.960  0.326  1.0
  S  S25  1  0.382  0.540  0.674  1.0
  S  S26  1  0.118  0.460  0.174  1.0
  S  S27  1  0.618  0.040  0.826  1.0
[/CIF]
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The compound described by Ca2SnS4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted CaS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with ten equivalent Ca(1)S6 octahedra,  an edgeedge with one Ca(1)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 37-73°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with four equivalent Sn(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with seven equivalent S(2)Ca3Sn tetrahedra, corners with two equivalent S(1)Ca3Sn2 trigonal bipyramids, edges with three equivalent S(2)Ca3Sn tetrahedra, and edges with five equivalent S(1)Ca3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Ca(1) and one Sn(1) atom to form distorted SCa3Sn tetrahedra that share corners with seven equivalent S(2)Ca3Sn tetrahedra, corners with seven equivalent S(1)Ca3Sn2 trigonal bipyramids, and edges with three equivalent S(1)Ca3Sn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.883
_cell_length_b   7.341
_cell_length_c   13.552
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.737
_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  0.989  0.903  0.855  1.0
  Ca  Ca1  1  0.489  0.597  0.145  1.0
  Ca  Ca2  1  0.011  0.403  0.645  1.0
  Ca  Ca3  1  0.511  0.097  0.355  1.0
  Ca  Ca4  1  0.011  0.097  0.145  1.0
  Ca  Ca5  1  0.511  0.403  0.855  1.0
  Ca  Ca6  1  0.989  0.597  0.355  1.0
  Ca  Ca7  1  0.489  0.903  0.645  1.0
  Sn  Sn8  1  0.000  0.000  0.500  1.0
  Sn  Sn9  1  0.500  0.500  0.500  1.0
  Sn  Sn10  1  0.000  0.500  0.000  1.0
  Sn  Sn11  1  0.500  0.000  0.000  1.0
  S  S12  1  0.810  0.696  0.552  1.0
  S  S13  1  0.310  0.804  0.448  1.0
  S  S14  1  0.190  0.196  0.948  1.0
  S  S15  1  0.690  0.304  0.052  1.0
  S  S16  1  0.190  0.304  0.448  1.0
  S  S17  1  0.690  0.196  0.552  1.0
  S  S18  1  0.810  0.804  0.052  1.0
  S  S19  1  0.310  0.696  0.948  1.0
  S  S20  1  0.118  0.040  0.674  1.0
  S  S21  1  0.618  0.460  0.326  1.0
  S  S22  1  0.882  0.540  0.826  1.0
  S  S23  1  0.382  0.960  0.174  1.0
  S  S24  1  0.882  0.960  0.326  1.0
  S  S25  1  0.382  0.540  0.674  1.0
  S  S26  1  0.118  0.460  0.174  1.0
  S  S27  1  0.618  0.040  0.826  1.0
[/CIF]
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