# generated using pymatgen
data_BaClF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41830891
_cell_length_b   4.41830891
_cell_length_c   7.28096890
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaClF
_chemical_formula_sum   'Ba2 Cl2 F2'
_cell_volume   142.13509672
_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  1  0.75000000  0.75000000  0.79499554  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.20500446  1.0
  Cl  Cl2  1  0.25000000  0.25000000  0.64863628  1.0
  Cl  Cl3  1  0.75000000  0.75000000  0.35136372  1.0
  F  F4  1  0.75000000  0.25000000  0.00000000  1.0
  F  F5  1  0.25000000  0.75000000  0.00000000  1.0