data_[Pm36Ni18H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9423]
_cell_length_b [11.9423]
_cell_length_c [12.1169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pm12Ni6H]
_chemical_formula_sum '[Pm36 Ni18 H3]'
_cell_volume [1496.5823]
_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  0.0179  0.8197  0.3877  1
  Pm  Pm1  18  0.0262  0.8333  0.8790  1
  Ni  Ni2  18  0.0445  0.7696  0.6585  1
  H  H3  3  0.0000  0.0000  0.0000  1
]