data_[Ba6Pa3C6N18]
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
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5686]
_cell_length_b [5.5686]
_cell_length_c [18.2445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Pa(CN3)2]
_chemical_formula_sum '[Ba6 Pa3 C6 N18]'
_cell_volume [489.9497]
_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  6  0.0000  0.0000  0.2823  1
  Pa  Pa1  3  -0.0000  -0.0000  0.5000  1
  C  C2  6  0.0000  0.0000  0.0931  1
  N  N3  18  0.0499  0.5250  0.7605  1
]