data_[Sc4Cd8Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4036]
_cell_length_b [3.3727]
_cell_length_c [10.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCd2Hg3]
_chemical_formula_sum '[Sc4 Cd8 Hg12]'
_cell_volume [565.6436]
_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  0.1107  0.5000  0.9762  1.0
  Cd  Cd1  4  0.0598  0.0000  0.1697  1.0
  Cd  Cd2  4  0.2195  0.5000  0.3591  1.0
  Hg  Hg3  4  0.0662  0.0000  0.7161  1.0
  Hg  Hg4  4  0.1010  0.5000  0.4973  1.0
  Hg  Hg5  4  0.2387  0.5000  0.8475  1.0
]