data_[Ce1H1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5452]
_cell_length_b [5.3315]
_cell_length_c [5.4550]
_cell_angle_alpha [115.6707]
_cell_angle_beta [104.8168]
_cell_angle_gamma [90.6170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeHF6]
_chemical_formula_sum '[Ce1 H1 F6]'
_cell_volume [114.0526]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.5000  0.5000  0.5000  1.0
  H  H1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1963  0.4821  0.7226  1.0
  F  F3  2  0.2236  0.1513  0.0752  1.0
  F  F4  2  0.3033  0.8759  0.4381  1.0
]