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 [Pmma]
_cell_length_a [9.7476]
_cell_length_b [20.4334]
_cell_length_c [5.5120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LiTl]
_chemical_formula_sum '[Li6 Tl6]'
_cell_volume [1097.8729]
_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  0.0000  0.0000  0.0000  1
  Li  Li1  2  0.0000  0.0000  0.5000  1
  Li  Li2  2  0.2500  0.0000  0.7701  1
  Tl  Tl3  4  0.2500  0.1330  0.5368  1
  Tl  Tl4  2  0.2500  0.0000  0.2505  1
]