data_[Pr9Mg3Ni42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.9855]
_cell_length_b [4.9855]
_cell_length_c [36.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Pr3MgNi14]
_chemical_formula_sum '[Pr9 Mg3 Ni42]'
_cell_volume [778.9638]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0562  1.0
  Pr  Pr1  3  0.0000  0.0000  0.8496  1.0
  Pr  Pr2  3  0.0000  0.0000  0.9483  1.0
  Mg  Mg3  3  0.0000  0.0000  0.1468  1.0
  Ni  Ni4  9  0.0001  0.5000  0.1108  1.0
  Ni  Ni5  9  0.0017  0.5009  0.8893  1.0
  Ni  Ni6  9  0.1670  0.3340  0.3334  1.0
  Ni  Ni7  3  0.0000  0.0000  0.2779  1.0
  Ni  Ni8  3  0.0000  0.0000  0.3880  1.0
  Ni  Ni9  3  0.0000  0.0000  0.4992  1.0
  Ni  Ni10  3  0.0000  0.0000  0.6111  1.0
  Ni  Ni11  3  0.0000  0.0000  0.7220  1.0
]