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 [Imm2]
_cell_length_a [4.5826]
_cell_length_b [8.0679]
_cell_length_c [6.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ScAlHg]
_chemical_formula_sum '[Sc4 Al4 Hg4]'
_cell_volume [243.7035]
_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  2  0.0000  0.0000  0.0857  1.0
  Sc  Sc1  2  0.0000  0.0000  0.5890  1.0
  Al  Al2  4  0.0000  0.3392  0.8488  1.0
  Hg  Hg3  4  0.0000  0.3239  0.3195  1.0
]