data_[Cs6Hg4I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.2391]
_cell_length_b [30.2978]
_cell_length_c [6.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Cs3Hg2I7]
_chemical_formula_sum '[Cs6 Hg4 I14]'
_cell_volume [1146.1677]
_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
[
  Cs  Cs0  4  0.0000  0.3221  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1028  0.0000  1.0
  I  I3  4  0.0000  0.0950  0.5000  1.0
  I  I4  4  0.0000  0.1998  0.0000  1.0
  I  I5  4  0.0000  0.4055  0.0000  1.0
  I  I6  2  0.0000  0.0000  0.0000  1.0
]