data_[Mg1Sc1Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1038]
_cell_length_b [5.3503]
_cell_length_c [7.0663]
_cell_angle_alpha [69.0915]
_cell_angle_beta [73.6793]
_cell_angle_gamma [74.9617]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgScHg4]
_chemical_formula_sum '[Mg1 Sc1 Hg4]'
_cell_volume [136.8855]
_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
[
  Mg  Mg0  1  0.5000  0.0000  0.0000  1.0
  Sc  Sc1  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg2  2  0.1643  0.5047  0.1679  1.0
  Hg  Hg3  2  0.1712  0.9976  0.6712  1.0
]