data_[Nd12Al86W8]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.1237]
_cell_length_b [11.1237]
_cell_length_c [17.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nd6Al43W4]
_chemical_formula_sum '[Nd12 Al86 W8]'
_cell_volume [1910.0302]
_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  12  0.0000  0.4698  0.0955  1
  Al  Al1  24  0.1582  0.3932  0.6650  1
  Al  Al2  12  0.0000  0.1578  0.1155  1
  Al  Al3  12  0.0000  0.2510  0.5312  1
  Al  Al4  12  0.1478  0.5518  0.2500  1
  Al  Al5  12  0.2468  0.7532  0.0000  1
  Al  Al6  8  0.3333  0.6667  0.3729  1
  Al  Al7  6  0.0000  0.1466  0.7500  1
  W  W8  6  0.0000  0.2695  0.2500  1
  W  W9  2  0.0000  0.0000  0.0000  1
]