data_[Pr4Ni12B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2293]
_cell_length_b [11.4871]
_cell_length_c [4.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrNi3B2]
_chemical_formula_sum '[Pr4 Ni12 B8]'
_cell_volume [287.2473]
_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  0.0000  0.0878  0.7500  1
  Ni  Ni1  8  0.2452  0.2061  0.2500  1
  Ni  Ni2  4  0.0000  0.4785  0.7500  1
  B  B3  8  0.0000  0.3445  0.0659  1
]