data_[Sc20Al4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8347]
_cell_length_b [8.1313]
_cell_length_c [10.3338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc5AlHg]
_chemical_formula_sum '[Sc20 Al4 Hg4]'
_cell_volume [642.1742]
_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  8  0.1215  0.3640  0.0291  1
  Sc  Sc1  8  0.2036  0.2113  0.3420  1
  Sc  Sc2  4  0.0000  0.1291  0.7500  1
  Al  Al3  4  0.0000  0.4826  0.7500  1
  Hg  Hg4  4  0.0000  0.0000  0.0000  1
]