data_[Sc4Al4Hg4]
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/m]
_cell_length_a [11.4716]
_cell_length_b [3.4584]
_cell_length_c [7.6497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScAlHg]
_chemical_formula_sum '[Sc4 Al4 Hg4]'
_cell_volume [246.9684]
_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  0.0974  0.5000  0.8321  1.0
  Al  Al1  4  0.1340  0.0000  0.1665  1.0
  Hg  Hg2  4  0.1460  0.0000  0.5415  1.0
]