data_[Pr12Ni42]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0214]
_cell_length_b [5.0214]
_cell_length_c [36.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr2Ni7]
_chemical_formula_sum '[Pr12 Ni42]'
_cell_volume [801.0272]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0505  1
  Pr  Pr1  6  0.0000  0.0000  0.1468  1
  Ni  Ni2  18  0.0009  0.5005  0.1083  1
  Ni  Ni3  9  0.0000  0.5000  0.0000  1
  Ni  Ni4  6  0.0000  0.0000  0.2787  1
  Ni  Ni5  6  0.0000  0.0000  0.3875  1
  Ni  Ni6  3  -0.0000  -0.0000  0.5000  1
]