data_[Pr4Al12Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2640]
_cell_length_b [4.1198]
_cell_length_c [10.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAl3Ni]
_chemical_formula_sum '[Pr4 Al12 Ni4]'
_cell_volume [370.1493]
_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
[
  Pr  Pr0  4  0.1827  0.2500  0.9898  1.0
  Al  Al1  4  0.0547  0.2500  0.4183  1.0
  Al  Al2  4  0.1217  0.7500  0.2176  1.0
  Al  Al3  4  0.1394  0.7500  0.7749  1.0
  Ni  Ni4  4  0.0996  0.2500  0.6450  1.0
]