data_[Sc4In4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4780]
_cell_length_b [12.7478]
_cell_length_c [6.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScInHg4]
_chemical_formula_sum '[Sc4 In4 Hg16]'
_cell_volume [615.7808]
_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  0.0000  0.0069  0.7500  1.0
  In  In1  4  0.0000  0.3826  0.7500  1.0
  Hg  Hg2  8  0.0959  0.1932  0.0812  1.0
  Hg  Hg3  8  0.2002  0.4036  0.3325  1.0
]