data_[Li12Tl2In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7943]
_cell_length_b [6.5305]
_cell_length_c [9.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Li6TlIn]
_chemical_formula_sum '[Li12 Tl2 In2]'
_cell_volume [298.0303]
_cell_formula_units_Z [2]
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
[
  Li  Li0  4  0.0000  0.2424  0.8637  1
  Li  Li1  4  0.5000  0.2447  0.6354  1
  Li  Li2  2  0.0000  0.0000  0.5982  1
  Li  Li3  2  0.5000  0.0000  0.9026  1
  Tl  Tl4  2  0.5000  0.0000  0.3824  1
  In  In5  2  0.0000  0.0000  0.1181  1
]