data_[Al1Tl1In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.2943]
_cell_length_b [5.1702]
_cell_length_c [6.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlTlIn2]
_chemical_formula_sum '[Al1 Tl1 In2]'
_cell_volume [103.8533]
_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
[
  Al  Al0  1  0.6800  0.5000  0.7380  1
  Tl  Tl1  1  0.0904  0.0000  0.5320  1
  In  In2  1  0.4247  0.5000  0.2233  1
  In  In3  1  0.8049  0.0000  0.0068  1
]