data_[Rb1Hf1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9387]
_cell_length_b [8.0356]
_cell_length_c [8.0570]
_cell_angle_alpha [107.6533]
_cell_angle_beta [90.2169]
_cell_angle_gamma [112.1096]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbHfHgI6]
_chemical_formula_sum '[Rb1 Hf1 Hg1 I6]'
_cell_volume [449.6826]
_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
[
  Rb  Rb0  1  0.4151  0.7000  0.2659  1.0
  Hf  Hf1  1  0.5126  0.3460  0.7131  1.0
  Hg  Hg2  1  0.9925  0.8697  0.7324  1.0
  I  I3  1  0.2191  0.0566  0.4510  1.0
  I  I4  1  0.3152  0.5839  0.7595  1.0
  I  I5  1  0.3384  0.1972  0.9776  1.0
  I  I6  1  0.7005  0.4981  0.4561  1.0
  I  I7  1  0.7112  0.1095  0.6596  1.0
  I  I8  1  0.7954  0.6392  0.9850  1.0
]