data_TlBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   146.05
_cell_angle_beta   122.19
_cell_angle_gamma   68.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBrCl2
_chemical_formula_sum   'Tl1 Br1 Cl2'
_cell_volume   112.92
_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  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.01  0.92  1.0
  Cl  Cl2  1  0.82  0.0  0.22  1.0

data_TlBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   6.03
_cell_length_c   6.23
_cell_angle_alpha   118.91
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBrCl2
_chemical_formula_sum   'Tl1 Br1 Cl2'
_cell_volume   112.92
_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  0.85  0.85  0.85  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.08  0.09  0.09  1.0
  Cl  Cl3  1  0.6  0.78  0.6  1.0

Tl Br Cl Cl
Tl Br Cl Cl 0 1 o o o 0 3 - o o 1 2 o o - 