data_[Sc4Hg4I12]
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 [Pnma]
_cell_length_a [7.0578]
_cell_length_b [18.2245]
_cell_length_c [7.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScHgI3]
_chemical_formula_sum '[Sc4 Hg4 I12]'
_cell_volume [1005.0124]
_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
[
  Sc  Sc0  4  0.2413  0.7500  0.2500  1.0
  Hg  Hg1  4  0.0000  0.0000  0.5000  1.0
  I  I2  8  0.0088  0.1404  0.9003  1.0
  I  I3  4  0.0088  0.2500  0.4551  1.0
]