data_[Ba2Ce2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2564]
_cell_length_b [7.1032]
_cell_length_c [6.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCeF6]
_chemical_formula_sum '[Ba2 Ce2 F12]'
_cell_volume [296.7616]
_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  0.0000  0.5000  0.5000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.1001  0.1974  0.2920  1.0
  F  F3  4  0.1986  0.5000  0.9765  1.0
]