data_[Hf1Cr1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5013]
_cell_length_b [5.5423]
_cell_length_c [5.7325]
_cell_angle_alpha [62.2557]
_cell_angle_beta [89.7913]
_cell_angle_gamma [61.5523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfCrF6]
_chemical_formula_sum '[Hf1 Cr1 F6]'
_cell_volume [130.5577]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1.0
  Cr  Cr1  1  0.5000  0.0000  0.5000  1.0
  F  F2  2  0.1344  0.5351  0.2301  1.0
  F  F3  2  0.2559  0.9068  0.7602  1.0
  F  F4  2  0.3249  0.9179  0.2497  1.0
]