data_[Cs4Sr4Hg4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9493]
_cell_length_b [14.3992]
_cell_length_c [11.8358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSrHgI5]
_chemical_formula_sum '[Cs4 Sr4 Hg4 I20]'
_cell_volume [1698.3145]
_cell_formula_units_Z [4]
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  0.3495  0.7500  1.0
  Sr  Sr1  4  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.0000  0.3163  0.2500  1.0
  I  I3  8  0.1165  0.2128  0.1122  1.0
  I  I4  8  0.1846  0.4334  0.4457  1.0
  I  I5  4  0.0000  0.0853  0.7500  1.0
]