data_[Li2Nd2Tl4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1049]
_cell_length_b [8.6127]
_cell_length_c [14.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNd(TlI3)2]
_chemical_formula_sum '[Li2 Nd2 Tl4 I12]'
_cell_volume [818.6582]
_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  0.5000  0.0000  0.0000  1.0
  Nd  Nd1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2928  0.5912  0.7589  1.0
  I  I3  4  0.1421  0.5221  0.2559  1.0
  I  I4  4  0.2464  0.1926  0.0552  1.0
  I  I5  4  0.3678  0.6978  0.0535  1.0
]