data_[Na2Ca1Hf1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7396]
_cell_length_b [5.5571]
_cell_length_c [7.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Na2CaHfF8]
_chemical_formula_sum '[Na2 Ca1 Hf1 F8]'
_cell_volume [159.1755]
_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
[
  Na  Na0  2  0.5000  0.5000  0.2646  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  Hf  Hf2  1  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.0000  0.2261  0.2147  1.0
  F  F4  2  0.5000  0.2084  0.0000  1.0
  F  F5  2  0.5000  0.2422  0.5000  1.0
]