data_[Li7Tl2In1]
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 [P3m1]
_cell_length_a [4.7361]
_cell_length_b [4.7361]
_cell_length_c [10.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Li7Tl2In]
_chemical_formula_sum '[Li7 Tl2 In1]'
_cell_volume [196.9587]
_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
[
  Li  Li0  1  0.0000  0.0000  0.4157  1
  Li  Li1  1  0.0000  0.0000  0.7459  1
  Li  Li2  1  0.3333  0.6667  0.1324  1
  Li  Li3  1  0.3333  0.6667  0.3722  1
  Li  Li4  1  0.3333  0.6667  0.8917  1
  Li  Li5  1  0.6667  0.3333  0.5566  1
  Li  Li6  1  0.6667  0.3333  0.9354  1
  Tl  Tl7  1  0.3333  0.6667  0.6318  1
  Tl  Tl8  1  0.6667  0.3333  0.2496  1
  In  In9  1  0.0000  0.0000  0.0520  1
]