data_[Y8Pa4Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Pa  1.5000  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7652]
_cell_length_b [3.6637]
_cell_length_c [19.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2PaNi3]
_chemical_formula_sum '[Y8 Pa4 Ni12]'
_cell_volume [485.5204]
_cell_formula_units_Z [4]
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
[
  Y  Y0  4  0.0493  0.2500  0.2629  1
  Y  Y1  4  0.0549  0.2500  0.0862  1
  Pa  Pa2  4  0.0678  0.7500  0.4169  1
  Ni  Ni3  4  0.1614  0.2500  0.8248  1
  Ni  Ni4  4  0.2285  0.2500  0.5016  1
  Ni  Ni5  4  0.2373  0.2500  0.6754  1
]