data_[Pr6Cu6Ni16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0671]
_cell_length_b [9.1467]
_cell_length_c [12.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3Cu3Ni8]
_chemical_formula_sum '[Pr6 Cu6 Ni16]'
_cell_volume [456.1350]
_cell_formula_units_Z [2]
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  0.0000  0.1946  1.0
  Pr  Pr1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  4  0.0000  0.2180  0.0000  1.0
  Cu  Cu3  2  0.0000  0.5000  0.5000  1.0
  Ni  Ni4  8  0.0000  0.2719  0.3916  1.0
  Ni  Ni5  8  0.0000  0.3132  0.1950  1.0
]