data_[Ba2Y4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4286]
_cell_length_b [5.4286]
_cell_length_c [13.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BaY2F8]
_chemical_formula_sum '[Ba2 Y4 F16]'
_cell_volume [404.4823]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Y  Y1  4  0.0000  0.0000  0.3119  1.0
  F  F2  8  0.2055  0.7945  0.4148  1.0
  F  F3  8  0.2064  0.2064  0.8071  1.0
]