data_TlPtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.22
_cell_length_c   3.75
_cell_angle_alpha   78.09
_cell_angle_beta   67.93
_cell_angle_gamma   33.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPtBr
_chemical_formula_sum   'Tl1 Pt1 Br1'
_cell_volume   77.88
_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  Tl2  1  0.2  0.04  0.49  1.0
  Pt  Pt1  1  0.2  0.04  0.83  1.0
  Br  Br0  1  0.2  0.04  0.32  1.0

data_TlPtBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   11.65
_cell_length_c   3.75
_cell_angle_alpha   90.0
_cell_angle_beta   125.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlPtBr
_chemical_formula_sum   'Tl2 Pt2 Br2'
_cell_volume   155.76
_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  0.49  0.0  0.69  1.0
  Pt  Pt1  2  0.33  0.5  0.03  1.0
  Br  Br2  2  0.32  0.0  0.52  1.0

Tl Pt Br