data_[Ba4Cl4F12]
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/c]
_cell_length_a [6.7675]
_cell_length_b [8.0736]
_cell_length_c [9.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaClF3]
_chemical_formula_sum '[Ba4 Cl4 F12]'
_cell_volume [405.4860]
_cell_formula_units_Z [4]
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  4  0.4145  0.6459  0.1448  1
  Cl  Cl1  4  0.1702  0.0601  0.8229  1
  F  F2  4  0.1069  0.1534  0.6100  1
  F  F3  4  0.2500  0.5288  0.5334  1
  F  F4  4  0.4429  0.6500  0.8800  1
]