data_[Hf2Br2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2337]
_cell_length_b [3.3621]
_cell_length_c [7.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfBrCl]
_chemical_formula_sum '[Hf2 Br2 Cl2]'
_cell_volume [163.6242]
_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  0.3000  0.2500  0.9932  1
  Br  Br1  2  0.3658  0.7500  0.7329  1
  Cl  Cl2  2  0.1115  0.7500  0.1827  1
]