data_TlP2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   3.88
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Pt
_chemical_formula_sum   'Tl1 P2 Pt1'
_cell_volume   86.75
_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  0.47  0.0  0.71  1.0
  P  P0  1  0.91  0.94  0.67  1.0
  P  P1  1  0.03  0.94  0.75  1.0
  Pt  Pt2  1  0.0  0.0  0.0  1.0

data_TlP2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.13
_cell_length_c   5.55
_cell_angle_alpha   102.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Pt
_chemical_formula_sum   'Tl1 P2 Pt1'
_cell_volume   86.75
_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  0.53  0.29  1.0
  P  P1  1  0.06  0.09  0.33  1.0
  P  P2  1  0.06  0.97  0.25  1.0
  Pt  Pt3  1  0.0  0.0  0.0  1.0

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