The material structure described by TlPbPS4 crystallizes in the orthorhombic Pnma space group. Tl(1) is bonded in a 2-coordinate geometry to two equivalent S(3) atoms. Pb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. P(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Pb(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Pb(1) and one P(1) atom. In the third S site, S(3) is bonded in a single-bond geometry to one Tl(1), two equivalent Pb(1), and one P(1) atom. is represented by the CIF card [CIF]
data_TlPPbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.665
_cell_length_b   8.947
_cell_length_c   12.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   746.709
_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
  Tl  Tl0  1  0.750  0.629  0.392  1.0
  Tl  Tl1  1  0.250  0.371  0.608  1.0
  Tl  Tl2  1  0.250  0.129  0.108  1.0
  Tl  Tl3  1  0.750  0.871  0.892  1.0
  P  P4  1  0.250  0.873  0.347  1.0
  P  P5  1  0.750  0.127  0.653  1.0
  P  P6  1  0.750  0.373  0.153  1.0
  P  P7  1  0.250  0.627  0.847  1.0
  Pb  Pb8  1  0.250  0.895  0.630  1.0
  Pb  Pb9  1  0.750  0.105  0.370  1.0
  Pb  Pb10  1  0.750  0.395  0.870  1.0
  Pb  Pb11  1  0.250  0.605  0.130  1.0
  S  S12  1  0.250  0.695  0.450  1.0
  S  S13  1  0.750  0.305  0.550  1.0
  S  S14  1  0.750  0.195  0.050  1.0
  S  S15  1  0.250  0.805  0.950  1.0
  S  S16  1  0.250  0.072  0.431  1.0
  S  S17  1  0.750  0.928  0.569  1.0
  S  S18  1  0.750  0.572  0.069  1.0
  S  S19  1  0.250  0.428  0.931  1.0
  S  S20  1  0.004  0.863  0.248  1.0
  S  S21  1  0.504  0.137  0.752  1.0
  S  S22  1  0.996  0.363  0.252  1.0
  S  S23  1  0.496  0.637  0.748  1.0
  S  S24  1  0.996  0.137  0.752  1.0
  S  S25  1  0.496  0.863  0.248  1.0
  S  S26  1  0.004  0.637  0.748  1.0
  S  S27  1  0.504  0.363  0.252  1.0
[/CIF]
.
The material structure described by TlPbPS4 crystallizes in the orthorhombic Pnma space group. Tl(1) is bonded in a 2-coordinate geometry to two equivalent S(3) atoms. Pb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. P(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to one Pb(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Pb(1) and one P(1) atom. In the third S site, S(3) is bonded in a single-bond geometry to one Tl(1), two equivalent Pb(1), and one P(1) atom. is represented by the CIF card [CIF]
data_TlPPbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.665
_cell_length_b   8.947
_cell_length_c   12.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   746.709
_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
  Tl  Tl0  1  0.750  0.629  0.392  1.0
  Tl  Tl1  1  0.250  0.371  0.608  1.0
  Tl  Tl2  1  0.250  0.129  0.108  1.0
  Tl  Tl3  1  0.750  0.871  0.892  1.0
  P  P4  1  0.250  0.873  0.347  1.0
  P  P5  1  0.750  0.127  0.653  1.0
  P  P6  1  0.750  0.373  0.153  1.0
  P  P7  1  0.250  0.627  0.847  1.0
  Pb  Pb8  1  0.250  0.895  0.630  1.0
  Pb  Pb9  1  0.750  0.105  0.370  1.0
  Pb  Pb10  1  0.750  0.395  0.870  1.0
  Pb  Pb11  1  0.250  0.605  0.130  1.0
  S  S12  1  0.250  0.695  0.450  1.0
  S  S13  1  0.750  0.305  0.550  1.0
  S  S14  1  0.750  0.195  0.050  1.0
  S  S15  1  0.250  0.805  0.950  1.0
  S  S16  1  0.250  0.072  0.431  1.0
  S  S17  1  0.750  0.928  0.569  1.0
  S  S18  1  0.750  0.572  0.069  1.0
  S  S19  1  0.250  0.428  0.931  1.0
  S  S20  1  0.004  0.863  0.248  1.0
  S  S21  1  0.504  0.137  0.752  1.0
  S  S22  1  0.996  0.363  0.252  1.0
  S  S23  1  0.496  0.637  0.748  1.0
  S  S24  1  0.996  0.137  0.752  1.0
  S  S25  1  0.496  0.863  0.248  1.0
  S  S26  1  0.004  0.637  0.748  1.0
  S  S27  1  0.504  0.363  0.252  1.0
[/CIF]
.