data_[Nd4Hf4Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.4852]
_cell_length_b [6.4098]
_cell_length_c [6.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NdHfSb3]
_chemical_formula_sum '[Nd4 Hf4 Sb12]'
_cell_volume [550.9475]
_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  0.3171  0.5118  0.2500  1.0
  Hf  Hf1  4  0.0894  0.2500  0.0000  1.0
  Sb  Sb2  4  0.0806  0.6210  0.2500  1.0
  Sb  Sb3  4  0.2371  0.0101  0.2500  1.0
  Sb  Sb4  4  0.4963  0.2500  0.0000  1.0
]