data_[Ba4Y4F20]
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 [P2_12_12_1]
_cell_length_a [5.4596]
_cell_length_b [5.6267]
_cell_length_c [15.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaYF5]
_chemical_formula_sum '[Ba4 Y4 F20]'
_cell_volume [476.2132]
_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  4  0.0041  0.0586  0.8958  1
  Y  Y1  4  0.0186  0.9400  0.1731  1
  F  F2  4  0.0314  0.0927  0.3873  1
  F  F3  4  0.1324  0.6083  0.4430  1
  F  F4  4  0.1388  0.0722  0.5997  1
  F  F5  4  0.2410  0.2347  0.2363  1
  F  F6  4  0.2415  0.7124  0.2666  1
]