data_[Ba1Nb1F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4230]
_cell_length_b [5.8628]
_cell_length_c [6.3485]
_cell_angle_alpha [65.3274]
_cell_angle_beta [67.1199]
_cell_angle_gamma [63.1756]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNbF6]
_chemical_formula_sum '[Ba1 Nb1 F6]'
_cell_volume [158.6018]
_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  0.5000  0.5000  0.5000  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0531  0.3503  0.7643  1.0
  F  F3  2  0.2310  0.9468  0.2084  1.0
  F  F4  2  0.3300  0.7851  0.7927  1.0
]