data_[Ba3Pa3Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pa  1.5000  1.8000  1.0400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3653]
_cell_length_b [4.3653]
_cell_length_c [17.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaPaRu]
_chemical_formula_sum '[Ba3 Pa3 Ru3]'
_cell_volume [296.7931]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.1668  1
  Ba  Ba1  1  0.0000  0.0000  0.5000  1
  Pa  Pa2  2  0.3333  0.6667  0.6668  1
  Pa  Pa3  1  0.6667  0.3333  0.0000  1
  Ru  Ru4  2  0.6667  0.3333  0.6649  1
  Ru  Ru5  1  0.3333  0.6667  0.0000  1
]