data_[Hf2In2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9407]
_cell_length_b [13.0581]
_cell_length_c [6.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfInBr6]
_chemical_formula_sum '[Hf2 In2 Br12]'
_cell_volume [596.2835]
_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  0.0000  0.5000  0.5000  1.0
  In  In1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.2294  0.3577  0.7318  1.0
  Br  Br3  4  0.2334  0.5000  0.2707  1.0
]