The compound described by SnPSe3 crystallizes in the monoclinic P2_1/c space group. Sn(1) is bonded in a 4-coordinate geometry to one P(1), one Se(2), and two equivalent Se(1) atoms. P(1) is bonded in a 4-coordinate geometry to one Sn(1), one P(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent Sn(1) and one Se(3) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to one Sn(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one P(1) and one Se(1) atom. is represented by the CIF file [CIF]
data_SnPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.729
_cell_length_b   7.764
_cell_length_c   11.069
_cell_angle_alpha   65.469
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.310
_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  0.879  0.771  0.250  1.0
  Sn  Sn1  1  0.379  0.229  0.250  1.0
  Sn  Sn2  1  0.621  0.771  0.750  1.0
  Sn  Sn3  1  0.121  0.229  0.750  1.0
  P  P4  1  0.632  0.977  0.052  1.0
  P  P5  1  0.132  0.023  0.448  1.0
  P  P6  1  0.868  0.977  0.552  1.0
  P  P7  1  0.368  0.023  0.948  1.0
  Se  Se8  1  0.329  0.548  0.665  1.0
  Se  Se9  1  0.187  0.091  0.079  1.0
  Se  Se10  1  0.215  0.734  0.452  1.0
  Se  Se11  1  0.715  0.266  0.048  1.0
  Se  Se12  1  0.687  0.909  0.421  1.0
  Se  Se13  1  0.829  0.452  0.835  1.0
  Se  Se14  1  0.171  0.548  0.165  1.0
  Se  Se15  1  0.313  0.091  0.579  1.0
  Se  Se16  1  0.285  0.734  0.952  1.0
  Se  Se17  1  0.785  0.266  0.548  1.0
  Se  Se18  1  0.813  0.909  0.921  1.0
  Se  Se19  1  0.671  0.452  0.335  1.0
[/CIF]
.
The compound described by SnPSe3 crystallizes in the monoclinic P2_1/c space group. Sn(1) is bonded in a 4-coordinate geometry to one P(1), one Se(2), and two equivalent Se(1) atoms. P(1) is bonded in a 4-coordinate geometry to one Sn(1), one P(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent Sn(1) and one Se(3) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to one Sn(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one P(1) and one Se(1) atom. is represented by the CIF file [CIF]
data_SnPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.729
_cell_length_b   7.764
_cell_length_c   11.069
_cell_angle_alpha   65.469
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.310
_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  0.879  0.771  0.250  1.0
  Sn  Sn1  1  0.379  0.229  0.250  1.0
  Sn  Sn2  1  0.621  0.771  0.750  1.0
  Sn  Sn3  1  0.121  0.229  0.750  1.0
  P  P4  1  0.632  0.977  0.052  1.0
  P  P5  1  0.132  0.023  0.448  1.0
  P  P6  1  0.868  0.977  0.552  1.0
  P  P7  1  0.368  0.023  0.948  1.0
  Se  Se8  1  0.329  0.548  0.665  1.0
  Se  Se9  1  0.187  0.091  0.079  1.0
  Se  Se10  1  0.215  0.734  0.452  1.0
  Se  Se11  1  0.715  0.266  0.048  1.0
  Se  Se12  1  0.687  0.909  0.421  1.0
  Se  Se13  1  0.829  0.452  0.835  1.0
  Se  Se14  1  0.171  0.548  0.165  1.0
  Se  Se15  1  0.313  0.091  0.579  1.0
  Se  Se16  1  0.285  0.734  0.952  1.0
  Se  Se17  1  0.785  0.266  0.548  1.0
  Se  Se18  1  0.813  0.909  0.921  1.0
  Se  Se19  1  0.671  0.452  0.335  1.0
[/CIF]
.