data_[Ba2Cl1O1F1]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4425]
_cell_length_b [4.4425]
_cell_length_c [7.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba2ClOF]
_chemical_formula_sum '[Ba2 Cl1 O1 F1]'
_cell_volume [130.5228]
_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  0.3333  0.6667  0.7150  1.0
  Ba  Ba1  1  0.6667  0.3333  0.2924  1.0
  Cl  Cl2  1  0.0000  0.0000  0.0209  1.0
  O  O3  1  0.6667  0.3333  0.6186  1.0
  F  F4  1  0.3333  0.6667  0.3530  1.0
]