data_TlPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   142.72
_cell_angle_beta   142.72
_cell_angle_gamma   53.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPtBr2
_chemical_formula_sum   'Tl1 Pt1 Br2'
_cell_volume   93.25
_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  0.03  0.83  1.0
  Pt  Pt2  1  0.0  0.0  0.66  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.03  0.0  0.83  1.0

data_TlPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.35
_cell_angle_alpha   108.64
_cell_angle_beta   108.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPtBr2
_chemical_formula_sum   'Tl1 Pt1 Br2'
_cell_volume   93.25
_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  0.8  0.83  0.8  1.0
  Pt  Pt1  1  0.66  0.66  0.66  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.83  0.8  0.8  1.0

Tl Pt Br Br