data_[Hf2Mg2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3325]
_cell_length_b [3.3325]
_cell_length_c [15.7275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [HfMgBr]
_chemical_formula_sum '[Hf2 Mg2 Br2]'
_cell_volume [151.2655]
_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
[
  Hf  Hf0  2  0.6667  0.3333  0.8396  1
  Mg  Mg1  1  0.3333  0.6667  0.0000  1
  Mg  Mg2  1  0.6667  0.3333  0.5000  1
  Br  Br3  2  0.3333  0.6667  0.7150  1
]