The crystal structure described by ZnSnS3 is Calcite structured and crystallizes in the trigonal R3c space group. Zn(1) is bonded to six equivalent S(1) atoms to form distorted ZnS6 octahedra that share corners with three equivalent Sn(1)S6 octahedra, corners with six equivalent Zn(1)S6 octahedra, edges with three equivalent Sn(1)S6 octahedra, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. Sn(1) is bonded to six equivalent S(1) atoms to form distorted SnS6 octahedra that share corners with three equivalent Zn(1)S6 octahedra, corners with six equivalent Sn(1)S6 octahedra, edges with three equivalent Zn(1)S6 octahedra, and  a faceface with one Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. S(1) is bonded to two equivalent Zn(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SZn2Sn2 trigonal pyramids. is represented by the CIF card [CIF]
data_ZnSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.860
_cell_length_b   6.860
_cell_length_c   6.860
_cell_angle_alpha   55.937
_cell_angle_beta   55.937
_cell_angle_gamma   55.937
_symmetry_Int_Tables_number   1
_cell_volume   206.789
_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
  Zn  Zn0  1  0.791  0.791  0.791  1.0
  Zn  Zn1  1  0.291  0.291  0.291  1.0
  Sn  Sn2  1  0.506  0.506  0.506  1.0
  Sn  Sn3  1  0.006  0.006  0.006  1.0
  S  S4  1  0.189  0.593  0.911  1.0
  S  S5  1  0.911  0.189  0.593  1.0
  S  S6  1  0.593  0.911  0.189  1.0
  S  S7  1  0.093  0.689  0.411  1.0
  S  S8  1  0.411  0.093  0.689  1.0
  S  S9  1  0.689  0.411  0.093  1.0
[/CIF]
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The crystal structure described by ZnSnS3 is Calcite structured and crystallizes in the trigonal R3c space group. Zn(1) is bonded to six equivalent S(1) atoms to form distorted ZnS6 octahedra that share corners with three equivalent Sn(1)S6 octahedra, corners with six equivalent Zn(1)S6 octahedra, edges with three equivalent Sn(1)S6 octahedra, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. Sn(1) is bonded to six equivalent S(1) atoms to form distorted SnS6 octahedra that share corners with three equivalent Zn(1)S6 octahedra, corners with six equivalent Sn(1)S6 octahedra, edges with three equivalent Zn(1)S6 octahedra, and  a faceface with one Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. S(1) is bonded to two equivalent Zn(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SZn2Sn2 trigonal pyramids. is represented by the CIF card [CIF]
data_ZnSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.860
_cell_length_b   6.860
_cell_length_c   6.860
_cell_angle_alpha   55.937
_cell_angle_beta   55.937
_cell_angle_gamma   55.937
_symmetry_Int_Tables_number   1
_cell_volume   206.789
_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
  Zn  Zn0  1  0.791  0.791  0.791  1.0
  Zn  Zn1  1  0.291  0.291  0.291  1.0
  Sn  Sn2  1  0.506  0.506  0.506  1.0
  Sn  Sn3  1  0.006  0.006  0.006  1.0
  S  S4  1  0.189  0.593  0.911  1.0
  S  S5  1  0.911  0.189  0.593  1.0
  S  S6  1  0.593  0.911  0.189  1.0
  S  S7  1  0.093  0.689  0.411  1.0
  S  S8  1  0.411  0.093  0.689  1.0
  S  S9  1  0.689  0.411  0.093  1.0
[/CIF]
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