data_[Li2Hf2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.9171]
_cell_length_b [3.5972]
_cell_length_c [19.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiHfBr4]
_chemical_formula_sum '[Li2 Hf2 Br8]'
_cell_volume [972.2245]
_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  2  0.0851  0.7500  0.4602  1
  Hf  Hf1  2  0.2781  0.2500  0.4980  1
  Br  Br2  2  0.1023  0.2500  0.5614  1
  Br  Br3  2  0.1672  0.2500  0.3862  1
  Br  Br4  2  0.3227  0.7500  0.5978  1
  Br  Br5  2  0.3879  0.7500  0.4293  1
]