data_[Li4Tl8]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8393]
_cell_length_b [3.6628]
_cell_length_c [7.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTl2]
_chemical_formula_sum '[Li4 Tl8]'
_cell_volume [306.9240]
_cell_formula_units_Z [4]
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  2  0.2016  0.5000  0.3751  1.0
  Li  Li1  2  0.4907  0.5000  0.9918  1.0
  Tl  Tl2  2  0.0568  0.0000  0.5720  1.0
  Tl  Tl3  2  0.1859  0.5000  0.9563  1.0
  Tl  Tl4  2  0.3437  0.0000  0.6981  1.0
  Tl  Tl5  2  0.3880  0.0000  0.2400  1.0
]