data_[Ba2Cl4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8969]
_cell_length_b [6.1997]
_cell_length_c [4.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(ClF4)2]
_chemical_formula_sum '[Ba2 Cl4 F16]'
_cell_volume [345.8877]
_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
  Cl  Cl1  4  0.1513  0.5000  0.5716  1.0
  F  F2  8  0.1330  0.2020  0.5668  1.0
  F  F3  4  0.0609  0.5000  0.2253  1.0
  F  F4  4  0.2434  0.0000  0.0961  1.0
]