data_[Li4Ca2Hf2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [C2/m]
_cell_length_a [7.0328]
_cell_length_b [6.6194]
_cell_length_c [6.9566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CaHfF8]
_chemical_formula_sum '[Li4 Ca2 Hf2 F16]'
_cell_volume [322.8280]
_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
[
  Li  Li0  4  0.0271  0.5000  0.7088  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Hf  Hf2  2  0.0000  0.0000  0.0000  1
  F  F3  8  0.0040  0.2005  0.7792  1
  F  F4  4  0.1873  0.5000  0.4937  1
  F  F5  4  0.2173  0.5000  0.9654  1
]