data_[Ba2P2Cl2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2810]
_cell_length_b [6.1727]
_cell_length_c [7.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaPClF6]
_chemical_formula_sum '[Ba2 P2 Cl2 F12]'
_cell_volume [304.7604]
_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  0.4848  0.0000  0.7683  1.0
  P  P1  2  0.1340  0.5000  0.3376  1.0
  Cl  Cl2  2  0.0982  0.0000  0.8390  1.0
  F  F3  4  0.0719  0.3163  0.1701  1.0
  F  F4  4  0.1904  0.3125  0.5131  1.0
  F  F5  2  0.3523  0.5000  0.3333  1.0
  F  F6  2  0.4143  0.0000  0.3556  1.0
]