data_TlBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.69
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   117.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr3
_chemical_formula_sum   'Tl1 Br3'
_cell_volume   143.99
_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  0.75  0.0  0.45  1.0
  Br  Br0  1  0.52  0.84  0.57  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.15  0.84  0.32  1.0

data_TlBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.17
_cell_length_b   5.5
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr3
_chemical_formula_sum   'Tl1 Br3'
_cell_volume   143.99
_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  0.25  0.55  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.48  0.43  0.16  1.0
  Br  Br3  1  0.85  0.68  0.16  1.0

Tl Br Br Br