data_[Nd4Mg4B56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9379]
_cell_length_b [10.7790]
_cell_length_c [8.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NdMgB14]
_chemical_formula_sum '[Nd4 Mg4 B56]'
_cell_volume [534.3899]
_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  0.0000  0.2500  0.6386  1
  Mg  Mg1  4  0.2500  0.2500  0.2500  1
  B  B2  16  0.1599  0.0595  0.8400  1
  B  B3  16  0.2482  0.0759  0.0470  1
  B  B4  8  0.0000  0.0829  0.1687  1
  B  B5  8  0.0000  0.1313  0.3711  1
  B  B6  8  0.0000  0.1662  0.9704  1
]