data_[Ba4Zr4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.7824]
_cell_length_b [11.5372]
_cell_length_c [5.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [BaZrF6]
_chemical_formula_sum '[Ba4 Zr4 F24]'
_cell_volume [504.0211]
_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  0.0000  0.2500  0.5556  1.0
  Zr  Zr1  4  0.2500  0.0000  0.0000  1.0
  F  F2  16  0.1934  0.1253  0.2505  1.0
  F  F3  8  0.0000  0.0701  0.8501  1.0
]