The material described by SnPSe3 crystallizes in the monoclinic P2_1/c space group. Sn(1) is bonded in a 5-coordinate geometry to one Se(2), two equivalent Se(1), and two equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(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 P(1) atom. In the second Se site, Se(2) is bonded in an L-shaped geometry to one Sn(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to two equivalent Sn(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SnPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.895
_cell_length_b   6.960
_cell_length_c   11.994
_cell_angle_alpha   55.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.147
_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  0.627  0.249  0.787  1.0
  Sn  Sn1  1  0.127  0.751  0.713  1.0
  Sn  Sn2  1  0.373  0.751  0.213  1.0
  Sn  Sn3  1  0.873  0.249  0.287  1.0
  P  P4  1  0.897  0.623  0.432  1.0
  P  P5  1  0.397  0.377  0.068  1.0
  P  P6  1  0.103  0.377  0.568  1.0
  P  P7  1  0.603  0.623  0.932  1.0
  Se  Se8  1  0.990  0.122  0.768  1.0
  Se  Se9  1  0.490  0.878  0.732  1.0
  Se  Se10  1  0.010  0.878  0.232  1.0
  Se  Se11  1  0.510  0.122  0.268  1.0
  Se  Se12  1  0.194  0.599  0.062  1.0
  Se  Se13  1  0.694  0.401  0.438  1.0
  Se  Se14  1  0.806  0.401  0.938  1.0
  Se  Se15  1  0.306  0.599  0.562  1.0
  Se  Se16  1  0.306  0.209  0.966  1.0
  Se  Se17  1  0.806  0.791  0.534  1.0
  Se  Se18  1  0.694  0.791  0.034  1.0
  Se  Se19  1  0.194  0.209  0.466  1.0
[/CIF]
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The material described by SnPSe3 crystallizes in the monoclinic P2_1/c space group. Sn(1) is bonded in a 5-coordinate geometry to one Se(2), two equivalent Se(1), and two equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(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 P(1) atom. In the second Se site, Se(2) is bonded in an L-shaped geometry to one Sn(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to two equivalent Sn(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SnPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.895
_cell_length_b   6.960
_cell_length_c   11.994
_cell_angle_alpha   55.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.147
_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  0.627  0.249  0.787  1.0
  Sn  Sn1  1  0.127  0.751  0.713  1.0
  Sn  Sn2  1  0.373  0.751  0.213  1.0
  Sn  Sn3  1  0.873  0.249  0.287  1.0
  P  P4  1  0.897  0.623  0.432  1.0
  P  P5  1  0.397  0.377  0.068  1.0
  P  P6  1  0.103  0.377  0.568  1.0
  P  P7  1  0.603  0.623  0.932  1.0
  Se  Se8  1  0.990  0.122  0.768  1.0
  Se  Se9  1  0.490  0.878  0.732  1.0
  Se  Se10  1  0.010  0.878  0.232  1.0
  Se  Se11  1  0.510  0.122  0.268  1.0
  Se  Se12  1  0.194  0.599  0.062  1.0
  Se  Se13  1  0.694  0.401  0.438  1.0
  Se  Se14  1  0.806  0.401  0.938  1.0
  Se  Se15  1  0.306  0.599  0.562  1.0
  Se  Se16  1  0.306  0.209  0.966  1.0
  Se  Se17  1  0.806  0.791  0.534  1.0
  Se  Se18  1  0.694  0.791  0.034  1.0
  Se  Se19  1  0.194  0.209  0.466  1.0
[/CIF]
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