data_[Li4Hf2Br12]
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 [Pnnm]
_cell_length_a [6.5352]
_cell_length_b [6.7602]
_cell_length_c [11.6108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li2HfBr6]
_chemical_formula_sum '[Li4 Hf2 Br12]'
_cell_volume [512.9634]
_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  0.0000  0.5000  0.3315  1
  Hf  Hf1  2  0.0000  0.0000  0.5000  1
  Br  Br2  8  0.2280  0.1648  0.3396  1
  Br  Br3  4  0.2297  0.6827  0.5000  1
]