data_[Y12Al12Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8294]
_cell_length_b [14.8742]
_cell_length_c [5.5562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y3Al3Ni2]
_chemical_formula_sum '[Y12 Al12 Ni8]'
_cell_volume [647.0579]
_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
[
  Y  Y0  8  0.0371  0.6101  0.6134  1
  Y  Y1  4  0.1809  0.7500  0.1232  1
  Al  Al2  8  0.1758  0.5356  0.1087  1
  Al  Al3  4  0.1663  0.2500  0.1067  1
  Ni  Ni4  8  0.1105  0.1058  0.8770  1
]