data_[Ba1V1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0699]
_cell_length_b [5.7399]
_cell_length_c [5.7647]
_cell_angle_alpha [95.4873]
_cell_angle_beta [109.2076]
_cell_angle_gamma [115.3457]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaVF6]
_chemical_formula_sum '[Ba1 V1 F6]'
_cell_volume [137.5631]
_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  0.5000  0.5000  1.0
  V  V1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1295  0.7839  0.1764  1.0
  F  F3  2  0.2137  0.9955  0.7906  1.0
  F  F4  2  0.3653  0.3191  0.2491  1.0
]