data_[Mg2Sc16Hg4]
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 [C2/m]
_cell_length_a [8.2282]
_cell_length_b [13.9225]
_cell_length_c [5.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(Sc4Hg)2]
_chemical_formula_sum '[Mg2 Sc16 Hg4]'
_cell_volume [535.9101]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1
  Sc  Sc1  8  0.2109  0.8874  0.1161  1
  Sc  Sc2  4  0.0000  0.2203  0.5000  1
  Sc  Sc3  4  0.0955  0.5000  0.2998  1
  Hg  Hg4  4  0.0000  0.3045  0.0000  1
]