data_[Cs1Hf1Hg2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-1]
_cell_length_a [7.6245]
_cell_length_b [8.2968]
_cell_length_c [10.0842]
_cell_angle_alpha [70.3494]
_cell_angle_beta [83.8787]
_cell_angle_gamma [88.4492]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHf(HgI4)2]
_chemical_formula_sum '[Cs1 Hf1 Hg2 I8]'
_cell_volume [597.3189]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.5000  1
  Hf  Hf1  1  0.0000  0.0000  0.0000  1
  Hg  Hg2  2  0.4700  0.0327  0.2984  1
  I  I3  2  0.0798  0.0015  0.2742  1
  I  I4  2  0.1750  0.3170  0.8714  1
  I  I5  2  0.3189  0.8173  0.9720  1
  I  I6  2  0.4766  0.2801  0.4601  1
]