data_[Na4Hf2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1045]
_cell_length_b [7.5392]
_cell_length_c [12.6585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2HfBr6]
_chemical_formula_sum '[Na4 Hf2 Br12]'
_cell_volume [574.5654]
_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
[
  Na  Na0  4  0.1852  0.0946  0.7307  1.0
  Hf  Hf1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1446  0.1874  0.4395  1.0
  Br  Br3  4  0.2591  0.7094  0.4252  1.0
  Br  Br4  4  0.4203  0.0503  0.2740  1.0
]