data_[Ba1Pa1Nb2O8]
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
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1148]
_cell_length_b [6.1148]
_cell_length_c [7.5721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaPaNb2O8]
_chemical_formula_sum '[Ba1 Pa1 Nb2 O8]'
_cell_volume [245.1923]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  1  0.0000  0.0000  0.0000  1
  Nb  Nb2  2  0.3333  0.6667  0.7300  1
  O  O3  6  0.1615  0.3230  0.8046  1
  O  O4  2  0.3333  0.6667  0.4921  1
]