data_[Sc1Hg1Ge1I6]
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
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.5505]
_cell_length_b [7.5505]
_cell_length_c [7.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [ScHgGeI6]
_chemical_formula_sum '[Sc1 Hg1 Ge1 I6]'
_cell_volume [358.8735]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  1  0.6667  0.3333  0.0000  1.0
  Ge  Ge2  1  0.3333  0.6667  0.5000  1.0
  I  I3  6  0.0209  0.3246  0.2687  1.0
]