The material described by SnPS3 crystallizes in the monoclinic P2_1/c space group. Sn(1) is bonded in a 3-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Sn(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Sn(1) and one P(1) atom. In the third S site, S(3) is bonded in a water-like geometry to one Sn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_SnPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.731
_cell_length_b   6.631
_cell_length_c   11.407
_cell_angle_alpha   55.941
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   484.470
_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
  Sn  Sn0  1  0.642  0.261  0.777  1.0
  Sn  Sn1  1  0.142  0.739  0.723  1.0
  Sn  Sn2  1  0.358  0.739  0.223  1.0
  Sn  Sn3  1  0.858  0.261  0.277  1.0
  P  P4  1  0.604  0.628  0.929  1.0
  P  P5  1  0.104  0.372  0.571  1.0
  P  P6  1  0.396  0.372  0.071  1.0
  P  P7  1  0.896  0.628  0.429  1.0
  S  S8  1  0.497  0.863  0.736  1.0
  S  S9  1  0.997  0.137  0.764  1.0
  S  S10  1  0.503  0.137  0.264  1.0
  S  S11  1  0.003  0.863  0.236  1.0
  S  S12  1  0.684  0.794  0.026  1.0
  S  S13  1  0.184  0.206  0.474  1.0
  S  S14  1  0.316  0.206  0.974  1.0
  S  S15  1  0.816  0.794  0.526  1.0
  S  S16  1  0.796  0.411  0.936  1.0
  S  S17  1  0.296  0.589  0.564  1.0
  S  S18  1  0.204  0.589  0.064  1.0
  S  S19  1  0.704  0.411  0.436  1.0
[/CIF]
.
The material described by SnPS3 crystallizes in the monoclinic P2_1/c space group. Sn(1) is bonded in a 3-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Sn(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Sn(1) and one P(1) atom. In the third S site, S(3) is bonded in a water-like geometry to one Sn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_SnPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.731
_cell_length_b   6.631
_cell_length_c   11.407
_cell_angle_alpha   55.941
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   484.470
_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
  Sn  Sn0  1  0.642  0.261  0.777  1.0
  Sn  Sn1  1  0.142  0.739  0.723  1.0
  Sn  Sn2  1  0.358  0.739  0.223  1.0
  Sn  Sn3  1  0.858  0.261  0.277  1.0
  P  P4  1  0.604  0.628  0.929  1.0
  P  P5  1  0.104  0.372  0.571  1.0
  P  P6  1  0.396  0.372  0.071  1.0
  P  P7  1  0.896  0.628  0.429  1.0
  S  S8  1  0.497  0.863  0.736  1.0
  S  S9  1  0.997  0.137  0.764  1.0
  S  S10  1  0.503  0.137  0.264  1.0
  S  S11  1  0.003  0.863  0.236  1.0
  S  S12  1  0.684  0.794  0.026  1.0
  S  S13  1  0.184  0.206  0.474  1.0
  S  S14  1  0.316  0.206  0.974  1.0
  S  S15  1  0.816  0.794  0.526  1.0
  S  S16  1  0.796  0.411  0.936  1.0
  S  S17  1  0.296  0.589  0.564  1.0
  S  S18  1  0.204  0.589  0.064  1.0
  S  S19  1  0.704  0.411  0.436  1.0
[/CIF]
.