data_[Li20Nd8Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.2244]
_cell_length_b [12.4945]
_cell_length_c [6.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Li5Nd2Tl3]
_chemical_formula_sum '[Li20 Nd8 Tl12]'
_cell_volume [955.5747]
_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  8  0.1404  0.1273  0.5000  1.0
  Li  Li1  8  0.2393  0.5000  0.2500  1.0
  Li  Li2  4  0.0000  0.5000  0.2500  1.0
  Nd  Nd3  8  0.1051  0.2290  0.0000  1.0
  Tl  Tl4  8  0.1382  0.3453  0.5000  1.0
  Tl  Tl5  4  0.0000  0.0000  0.2500  1.0
]