data_[Ba3Pa9Si12N36]
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
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [11.2027]
_cell_length_b [11.2027]
_cell_length_c [8.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaPa3(SiN3)4]
_chemical_formula_sum '[Ba3 Pa9 Si12 N36]'
_cell_volume [946.3916]
_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  3  0.0000  0.0000  0.0000  1
  Pa  Pa1  9  0.0000  0.5488  0.0000  1
  Si  Si2  9  0.0000  0.4486  0.5000  1
  Si  Si3  3  0.0000  0.0000  0.5000  1
  N  N4  18  0.0312  0.2159  0.1913  1
  N  N5  9  0.0000  0.5991  0.5000  1
  N  N6  9  0.0000  0.8497  0.5000  1
]