data_[Nd4B4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0550]
_cell_length_b [7.0948]
_cell_length_c [6.7313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdBH]
_chemical_formula_sum '[Nd4 B4 H4]'
_cell_volume [180.7032]
_cell_formula_units_Z [4]
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  4  0.1480  0.2423  0.6012  1
  B  B1  4  0.3319  0.5695  0.8792  1
  H  H2  4  0.3177  0.5621  0.6807  1
]