data_TlPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   122.86
_cell_angle_beta   122.86
_cell_angle_gamma   85.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPt2Se
_chemical_formula_sum   'Tl1 Pt2 Se1'
_cell_volume   74.46
_cell_formula_units_Z   1
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  Tl3  1  0.0  0.0  0.53  1.0
  Pt  Pt0  1  0.0  0.29  0.77  1.0
  Pt  Pt1  1  0.29  0.0  0.77  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TlPt2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   132.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlPt2Se
_chemical_formula_sum   'Tl2 Pt4 Se2'
_cell_volume   148.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.47  0.0  0.47  1.0
  Pt  Pt1  4  0.38  0.15  0.53  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Tl Pt Pt Se
Pt2TlSe crystallizes in the monoclinic Cm space group. Pt(1) is bonded in a single-bond geometry to one Tl(1) and two equivalent Se(1) atoms. The Pt(1)-Tl(1) bond length is 1.24 Å. There is one shorter (2.23 Å) and one longer (2.93 Å) Pt(1)-Se(1) bond length. Tl(1) is bonded in a distorted water-like geometry to two equivalent Pt(1) and two equivalent Se(1) atoms. There is one shorter (2.23 Å) and one longer (2.57 Å) Tl(1)-Se(1) bond length. Se(1) is bonded in a 6-coordinate geometry to four equivalent Pt(1) and two equivalent Tl(1) atoms.