data_[Li6Tl6]
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 [14.4784]
_cell_length_b [3.3331]
_cell_length_c [18.5016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTl]
_chemical_formula_sum '[Li6 Tl6]'
_cell_volume [892.8589]
_cell_formula_units_Z [6]
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  0.1364  0.5000  0.5496  1
  Li  Li1  2  0.3127  0.5000  0.4230  1
  Li  Li2  2  0.4559  0.5000  0.5945  1
  Tl  Tl3  2  0.1502  0.0000  0.4053  1
  Tl  Tl4  2  0.2953  0.0000  0.5699  1
  Tl  Tl5  2  0.4691  0.0000  0.4577  1
]