data_[Ba2Cl2F2]
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 [P2_1/m]
_cell_length_a [4.4787]
_cell_length_b [4.4622]
_cell_length_c [6.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaClF]
_chemical_formula_sum '[Ba2 Cl2 F2]'
_cell_volume [136.1354]
_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  0.2429  0.7500  0.2943  1
  Cl  Cl1  2  0.2581  0.7500  0.8449  1
  F  F2  2  0.2507  0.2500  0.5000  1
]