data_[Li1Nd1B12]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1407]
_cell_length_b [4.1407]
_cell_length_c [8.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiNdB12]
_chemical_formula_sum '[Li1 Nd1 B12]'
_cell_volume [141.8883]
_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  0.0000  0.0000  0.0000  1
  Nd  Nd1  1  0.0000  0.0000  0.5000  1
  B  B2  8  0.2008  0.5000  0.2503  1
  B  B3  2  0.5000  0.5000  0.1004  1
  B  B4  2  0.5000  0.5000  0.3999  1
]