data_TlIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   5.6
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn3
_chemical_formula_sum   'Tl1 In3'
_cell_volume   113.14
_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  0.68  0.8  1.0  1.0
  In  In0  1  0.68  0.0  0.98  1.0
  In  In1  1  0.0  0.0  0.03  1.0
  In  In2  1  0.0  0.8  0.99  1.0

data_TlIn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.6
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn3
_chemical_formula_sum   'Tl1 In3'
_cell_volume   113.14
_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  0.68  0.8  1.0  1.0
  In  In1  1  0.0  0.0  0.03  1.0
  In  In2  1  0.0  0.8  0.99  1.0
  In  In3  1  0.68  0.0  0.98  1.0

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