data_[Sc2Hg2I6]
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 [P-1]
_cell_length_a [7.3369]
_cell_length_b [7.4962]
_cell_length_c [8.8988]
_cell_angle_alpha [65.6524]
_cell_angle_beta [82.2133]
_cell_angle_gamma [81.4897]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScHgI3]
_chemical_formula_sum '[Sc2 Hg2 I6]'
_cell_volume [439.4769]
_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  0.2389  0.5141  0.1083  1.0
  Hg  Hg1  2  0.0523  0.2164  0.4144  1.0
  I  I2  2  0.1221  0.2787  0.9489  1.0
  I  I3  2  0.2954  0.6688  0.3261  1.0
  I  I4  2  0.4298  0.7705  0.8141  1.0
]