data_[Ba2H1Cl2F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.7207]
_cell_length_b [4.7207]
_cell_length_c [7.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2HCl2F]
_chemical_formula_sum '[Ba2 H1 Cl2 F1]'
_cell_volume [163.3398]
_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  0.7314  1
  Ba  Ba1  1  0.5000  0.5000  0.2617  1
  H  H2  1  0.5000  0.5000  0.6137  1
  Cl  Cl3  2  0.0000  0.5000  0.0006  1
  F  F4  1  0.0000  0.0000  0.3921  1
]