data_[Pr4Al4Ni4]
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 [C2/m]
_cell_length_a [11.3557]
_cell_length_b [4.2269]
_cell_length_c [5.1623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrAlNi]
_chemical_formula_sum '[Pr4 Al4 Ni4]'
_cell_volume [242.9977]
_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  0.1207  0.0000  0.3177  1.0
  Al  Al1  4  0.0974  0.5000  0.8200  1.0
  Ni  Ni2  4  0.2082  0.0000  0.8659  1.0
]