data_[Sc8Hg4Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.3404]
_cell_length_b [4.3404]
_cell_length_c [17.9767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sc2HgRu]
_chemical_formula_sum '[Sc8 Hg4 Ru4]'
_cell_volume [338.6710]
_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  0.2272  0.2500  0.6250  1
  Hg  Hg1  4  0.0000  0.0000  0.0000  1
  Ru  Ru2  4  0.0000  0.0000  0.5000  1
]