data_TlBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.25
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   118.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBrCl2
_chemical_formula_sum   'Tl1 Br1 Cl2'
_cell_volume   129.9
_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  0.06  0.62  0.68  1.0
  Br  Br0  1  0.68  0.0  0.15  1.0
  Cl  Cl1  1  0.25  0.62  0.02  1.0
  Cl  Cl2  1  0.05  0.0  0.55  1.0

data_TlBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.25
_cell_length_b   5.26
_cell_length_c   5.35
_cell_angle_alpha   118.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBrCl2
_chemical_formula_sum   'Tl1 Br1 Cl2'
_cell_volume   129.9
_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  0.38  0.94  0.32  1.0
  Br  Br1  1  0.0  0.32  0.85  1.0
  Cl  Cl2  1  0.0  0.95  0.45  1.0
  Cl  Cl3  1  0.38  0.75  0.98  1.0

Tl Br Cl Cl