data_[Li2Nd2Tl4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6718]
_cell_length_b [8.0088]
_cell_length_c [13.3118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNd(TlBr3)2]
_chemical_formula_sum '[Li2 Nd2 Tl4 Br12]'
_cell_volume [672.8237]
_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  0.2768  0.0730  0.2544  1.0
  Br  Br3  4  0.1625  0.0184  0.7570  1.0
  Br  Br4  4  0.2493  0.6997  0.5470  1.0
  Br  Br5  4  0.3521  0.2047  0.5468  1.0
]