data_[Ba2B4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7628]
_cell_length_b [5.1103]
_cell_length_c [4.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaB2F8]
_chemical_formula_sum '[Ba2 B4 F16]'
_cell_volume [293.6313]
_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
  B  B1  4  0.1523  0.5000  0.7086  1.0
  F  F2  8  0.1156  0.2722  0.5326  1.0
  F  F3  4  0.1008  0.5000  0.9262  1.0
  F  F4  4  0.2295  0.0000  0.1491  1.0
]