data_[Li2Nd12Tl4]
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 [Immm]
_cell_length_a [5.1728]
_cell_length_b [7.8241]
_cell_length_c [15.5904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li(Nd3Tl)2]
_chemical_formula_sum '[Li2 Nd12 Tl4]'
_cell_volume [630.9854]
_cell_formula_units_Z [2]
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
  Nd  Nd1  8  0.0000  0.2476  0.1639  1
  Nd  Nd2  4  0.0000  0.2527  0.5000  1
  Tl  Tl3  4  0.0000  0.0000  0.3347  1
]