data_[Cs3Cu6Hg6I21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [7.8037]
_cell_length_b [7.8037]
_cell_length_c [40.0072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsCu2Hg2I7]
_chemical_formula_sum '[Cs3 Cu6 Hg6 I21]'
_cell_volume [2109.9614]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  6  0.0000  0.0000  0.2576  1.0
  Hg  Hg2  6  0.0000  0.0000  0.5722  1.0
  I  I3  18  0.0003  0.3556  0.4085  1.0
  I  I4  3  0.0000  0.0000  0.5000  1.0
]