data_Tl2InCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   6.06
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InCl
_chemical_formula_sum   'Tl2 In1 Cl1'
_cell_volume   121.57
_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  Tl2  1  0.72  0.0  0.36  1.0
  Tl  Tl3  1  0.93  0.03  0.64  1.0
  In  In1  1  0.76  0.03  0.98  1.0
  Cl  Cl0  1  0.77  0.0  0.09  1.0

data_Tl2InCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.38
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InCl
_chemical_formula_sum   'Tl2 In1 Cl1'
_cell_volume   121.57
_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  0.07  0.36  0.97  1.0
  Tl  Tl1  1  0.28  0.64  0.0  1.0
  In  In2  1  0.24  0.02  0.97  1.0
  Cl  Cl3  1  0.23  0.91  0.0  1.0

Tl Tl In Cl
Tl Tl In Cl 0 3 o o o 0 1 o o o 1 2 o o o 2 3 o o + 