data_[Ba1Nb5O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [6.7049]
_cell_length_b [6.7049]
_cell_length_c [4.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [BaNb5O8]
_chemical_formula_sum '[Ba1 Nb5 O8]'
_cell_volume [187.4526]
_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  0.0000  1.0
  Nb  Nb1  4  0.2119  0.4016  0.5000  1.0
  Nb  Nb2  1  0.5000  0.5000  0.0000  1.0
  O  O3  4  0.0994  0.6989  0.5000  1.0
  O  O4  4  0.2042  0.3875  0.0000  1.0
]