data_[Hf1In2Hg1Br6]
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
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7866]
_cell_length_b [8.0364]
_cell_length_c [8.8281]
_cell_angle_alpha [91.0257]
_cell_angle_beta [116.0857]
_cell_angle_gamma [118.6192]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfIn2HgBr6]
_chemical_formula_sum '[Hf1 In2 Hg1 Br6]'
_cell_volume [416.8389]
_cell_formula_units_Z [1]
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  1  0.3369  0.6671  0.0067  1.0
  In  In1  1  0.0324  0.0212  0.0441  1.0
  In  In2  1  0.9942  0.4890  0.4778  1.0
  Hg  Hg3  1  0.3329  0.1708  0.5015  1.0
  Br  Br4  1  0.1469  0.8323  0.7892  1.0
  Br  Br5  1  0.1619  0.6964  0.1912  1.0
  Br  Br6  1  0.4988  0.6416  0.8040  1.0
  Br  Br7  1  0.5057  0.4885  0.2062  1.0
  Br  Br8  1  0.7067  0.0142  0.1976  1.0
  Br  Br9  1  0.9604  0.3173  0.7968  1.0
]