data_[Pm36Nd3Ni21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5737]
_cell_length_b [14.5737]
_cell_length_c [8.5185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pm12NdNi7]
_chemical_formula_sum '[Pm36 Nd3 Ni21]'
_cell_volume [1566.8718]
_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
[
  Pm  Pm0  18  0.0458  0.2050  0.3762  1
  Pm  Pm1  18  0.0525  0.5959  0.6498  1
  Nd  Nd2  3  0.0000  0.0000  0.0000  1
  Ni  Ni3  18  0.0374  0.1729  0.7612  1
  Ni  Ni4  3  0.0000  0.0000  0.5000  1
]