data_[Sc2Hg4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9752]
_cell_length_b [12.9140]
_cell_length_c [6.9832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(HgI4)2]
_chemical_formula_sum '[Sc2 Hg4 I16]'
_cell_volume [1075.9571]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  4  0.2370  0.0000  0.6557  1.0
  I  I2  8  0.0973  0.1649  0.7811  1.0
  I  I3  4  0.0296  0.5000  0.2520  1.0
  I  I4  4  0.2118  0.0000  0.2405  1.0
]