data_TlPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   149.93
_cell_angle_beta   129.12
_cell_angle_gamma   60.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPt3
_chemical_formula_sum   'Tl1 Pt3'
_cell_volume   69.66
_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  0.89  1.0
  Pt  Pt0  1  0.47  0.0  0.42  1.0
  Pt  Pt1  1  0.0  0.43  0.48  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0

data_TlPt3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.86
_cell_length_c   5.65
_cell_angle_alpha   115.44
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPt3
_chemical_formula_sum   'Tl1 Pt3'
_cell_volume   69.66
_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  Tl0  1  0.0  0.89  0.89  1.0
  Pt  Pt1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.42  0.95  1.0
  Pt  Pt3  1  0.57  0.05  0.05  1.0

Tl Pt Pt Pt
Tl Pt Pt Pt 0 3 o o + 0 1 o o + 0 1 - o o 0 2 o - o 0 2 o o + 1 2 o - - 1 2 o o o 1 3 o o o 1 3 + o + 2 3 o + + 2 3 o o o 