data_[Ba2I1Br1F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.6234]
_cell_length_b [4.6234]
_cell_length_c [7.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2IBrF2]
_chemical_formula_sum '[Ba2 I1 Br1 F2]'
_cell_volume [170.8198]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.1852  1
  Ba  Ba1  1  0.5000  0.5000  0.8274  1
  I  I2  1  0.0000  0.0000  0.6414  1
  Br  Br3  1  0.5000  0.5000  0.3401  1
  F  F4  2  0.0000  0.5000  0.0030  1
]