data_[Er4Hg8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  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 [16.5170]
_cell_length_b [13.5545]
_cell_length_c [7.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er(HgI3)2]
_chemical_formula_sum '[Er4 Hg8 I24]'
_cell_volume [1712.8749]
_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
[
  Er  Er0  4  0.0000  0.0805  0.7500  1.0
  Hg  Hg1  8  0.0860  0.4203  0.7973  1.0
  I  I2  8  0.1034  0.0739  0.1105  1.0
  I  I3  8  0.1186  0.2291  0.6459  1.0
  I  I4  8  0.1595  0.4106  0.1591  1.0
]