data_[Ba3Sn1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8329]
_cell_length_b [8.3275]
_cell_length_c [8.4375]
_cell_angle_alpha [115.3986]
_cell_angle_beta [95.4668]
_cell_angle_gamma [99.5242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3SnF6]
_chemical_formula_sum '[Ba3 Sn1 F6]'
_cell_volume [235.7111]
_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
  Ba  Ba1  1  0.0000  0.5000  0.0000  1
  Ba  Ba2  1  0.5000  0.5000  0.5000  1
  Sn  Sn3  1  0.0000  0.0000  0.0000  1
  F  F4  2  0.0793  0.7452  0.6040  1
  F  F5  2  0.3808  0.7771  0.3106  1
  F  F6  2  0.4950  0.4088  0.1580  1
]