data_[Nd6Al8Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [26.0121]
_cell_length_b [4.1769]
_cell_length_c [4.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3(AlSi)4]
_chemical_formula_sum '[Nd6 Al8 Si8]'
_cell_volume [453.5325]
_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  4  0.1393  0.5000  0.0741  1.0
  Nd  Nd1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.0939  0.0000  0.5441  1.0
  Al  Al3  4  0.2498  0.5000  0.7867  1.0
  Si  Si4  4  0.0452  0.5000  0.5313  1.0
  Si  Si5  4  0.1877  0.0000  0.6416  1.0
]