data_[Sc1Ag1Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5849]
_cell_length_b [5.5773]
_cell_length_c [8.0892]
_cell_angle_alpha [71.8692]
_cell_angle_beta [75.6344]
_cell_angle_gamma [69.4759]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScAgHg6]
_chemical_formula_sum '[Sc1 Ag1 Hg6]'
_cell_volume [181.8455]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Ag  Ag1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.2369  0.8870  0.6303  1.0
  Hg  Hg3  2  0.2409  0.3835  0.1288  1.0
  Hg  Hg4  2  0.4942  0.2525  0.7506  1.0
]