The material described by SrTlPS4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(3), and four equivalent S(1) atoms. Tl(1) is bonded in a 2-coordinate geometry to two equivalent S(1) atoms. P(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Tl(1), and one P(1) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Sr(1) and one P(1) atom. In the third S site, S(3) is bonded to three equivalent Sr(1) and one P(1) atom to form a mixture of distorted edge and corner-sharing SSr3P trigonal pyramids. is represented by the CIF file [CIF]
data_SrTlPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.630
_cell_length_b   8.709
_cell_length_c   12.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   734.451
_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
  Sr  Sr0  1  0.250  0.608  0.136  1.0
  Sr  Sr1  1  0.750  0.392  0.864  1.0
  Sr  Sr2  1  0.750  0.108  0.364  1.0
  Sr  Sr3  1  0.250  0.892  0.636  1.0
  Tl  Tl4  1  0.750  0.879  0.891  1.0
  Tl  Tl5  1  0.250  0.121  0.109  1.0
  Tl  Tl6  1  0.250  0.379  0.609  1.0
  Tl  Tl7  1  0.750  0.621  0.391  1.0
  P  P8  1  0.750  0.128  0.649  1.0
  P  P9  1  0.250  0.628  0.851  1.0
  P  P10  1  0.750  0.372  0.149  1.0
  P  P11  1  0.250  0.872  0.351  1.0
  S  S12  1  0.495  0.638  0.754  1.0
  S  S13  1  0.995  0.362  0.246  1.0
  S  S14  1  0.505  0.138  0.746  1.0
  S  S15  1  0.005  0.862  0.254  1.0
  S  S16  1  0.995  0.138  0.746  1.0
  S  S17  1  0.505  0.362  0.246  1.0
  S  S18  1  0.495  0.862  0.254  1.0
  S  S19  1  0.005  0.638  0.754  1.0
  S  S20  1  0.250  0.686  0.448  1.0
  S  S21  1  0.750  0.314  0.552  1.0
  S  S22  1  0.750  0.186  0.052  1.0
  S  S23  1  0.250  0.814  0.948  1.0
  S  S24  1  0.250  0.075  0.432  1.0
  S  S25  1  0.750  0.925  0.568  1.0
  S  S26  1  0.750  0.575  0.068  1.0
  S  S27  1  0.250  0.425  0.932  1.0
[/CIF]
.
The material described by SrTlPS4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(3), and four equivalent S(1) atoms. Tl(1) is bonded in a 2-coordinate geometry to two equivalent S(1) atoms. P(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Tl(1), and one P(1) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Sr(1) and one P(1) atom. In the third S site, S(3) is bonded to three equivalent Sr(1) and one P(1) atom to form a mixture of distorted edge and corner-sharing SSr3P trigonal pyramids. is represented by the CIF file [CIF]
data_SrTlPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.630
_cell_length_b   8.709
_cell_length_c   12.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   734.451
_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
  Sr  Sr0  1  0.250  0.608  0.136  1.0
  Sr  Sr1  1  0.750  0.392  0.864  1.0
  Sr  Sr2  1  0.750  0.108  0.364  1.0
  Sr  Sr3  1  0.250  0.892  0.636  1.0
  Tl  Tl4  1  0.750  0.879  0.891  1.0
  Tl  Tl5  1  0.250  0.121  0.109  1.0
  Tl  Tl6  1  0.250  0.379  0.609  1.0
  Tl  Tl7  1  0.750  0.621  0.391  1.0
  P  P8  1  0.750  0.128  0.649  1.0
  P  P9  1  0.250  0.628  0.851  1.0
  P  P10  1  0.750  0.372  0.149  1.0
  P  P11  1  0.250  0.872  0.351  1.0
  S  S12  1  0.495  0.638  0.754  1.0
  S  S13  1  0.995  0.362  0.246  1.0
  S  S14  1  0.505  0.138  0.746  1.0
  S  S15  1  0.005  0.862  0.254  1.0
  S  S16  1  0.995  0.138  0.746  1.0
  S  S17  1  0.505  0.362  0.246  1.0
  S  S18  1  0.495  0.862  0.254  1.0
  S  S19  1  0.005  0.638  0.754  1.0
  S  S20  1  0.250  0.686  0.448  1.0
  S  S21  1  0.750  0.314  0.552  1.0
  S  S22  1  0.750  0.186  0.052  1.0
  S  S23  1  0.250  0.814  0.948  1.0
  S  S24  1  0.250  0.075  0.432  1.0
  S  S25  1  0.750  0.925  0.568  1.0
  S  S26  1  0.750  0.575  0.068  1.0
  S  S27  1  0.250  0.425  0.932  1.0
[/CIF]
.