data_[Nd2Al4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1922]
_cell_length_b [6.8452]
_cell_length_c [8.3804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd(AlB3)2]
_chemical_formula_sum '[Nd2 Al4 B12]'
_cell_volume [183.1199]
_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
[
  Nd  Nd0  2  0.0000  0.5000  0.0000  1
  Al  Al1  4  0.0000  0.0000  0.1566  1
  B  B2  8  0.0000  0.2613  0.3030  1
  B  B3  4  0.0000  0.3620  0.5000  1
]