data_[Ba20Y12F76]
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 [I4cm]
_cell_length_a [15.8235]
_cell_length_b [15.8235]
_cell_length_c [8.3684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Ba5Y3F19]
_chemical_formula_sum '[Ba20 Y12 F76]'
_cell_volume [2095.3166]
_cell_formula_units_Z [4]
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  16  0.0626  0.2398  0.9936  1
  Ba  Ba1  4  0.0000  0.5000  0.3093  1
  Y  Y2  8  0.1678  0.3322  0.5032  1
  Y  Y3  4  0.0000  0.0000  0.3329  1
  F  F4  16  0.0744  0.2953  0.3169  1
  F  F5  16  0.0896  0.2529  0.6592  1
  F  F6  16  0.0916  0.1026  0.3568  1
  F  F7  8  0.0718  0.4282  0.5604  1
  F  F8  8  0.1049  0.3951  0.9524  1
  F  F9  8  0.2345  0.2655  0.9915  1
  F  F10  4  0.0000  0.0000  0.0858  1
]