data_[Li1Tl6Cd1]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9196]
_cell_length_b [6.1713]
_cell_length_c [6.5466]
_cell_angle_alpha [86.9374]
_cell_angle_beta [88.3196]
_cell_angle_gamma [80.2498]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTl6Cd]
_chemical_formula_sum '[Li1 Tl6 Cd1]'
_cell_volume [235.3162]
_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  0.5000  0.5000  0.5000  1.0
  Tl  Tl1  2  0.0138  0.7502  0.4350  1.0
  Tl  Tl2  2  0.2541  0.5066  0.9190  1.0
  Tl  Tl3  2  0.4667  0.0414  0.2533  1.0
  Cd  Cd4  1  0.0000  0.0000  0.0000  1.0
]