data_TlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   5.55
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   112.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCl3
_chemical_formula_sum   'Tl1 Cl3'
_cell_volume   109.99
_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  1.0  0.0  0.38  1.0
  Cl  Cl0  1  0.44  0.77  0.52  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.72  0.77  0.24  1.0

data_TlCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   5.17
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCl3
_chemical_formula_sum   'Tl1 Cl3'
_cell_volume   109.99
_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  0.0  0.62  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.28  0.76  0.23  1.0
  Cl  Cl3  1  0.56  0.48  0.23  1.0

Tl Cl Cl Cl