data_[Sc3Cd21Hg36]
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 [R-3]
_cell_length_a [12.9409]
_cell_length_b [12.9409]
_cell_length_c [10.6402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScCd7Hg12]
_chemical_formula_sum '[Sc3 Cd21 Hg36]'
_cell_volume [1543.1422]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  18  0.0074  0.8636  0.7558  1.0
  Cd  Cd2  3  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  18  0.0465  0.7939  0.4274  1.0
  Hg  Hg4  18  0.0597  0.2587  0.9647  1.0
]