data_[Mg4In12Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.5879]
_cell_length_b [7.5879]
_cell_length_c [16.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [MgIn3Hg5]
_chemical_formula_sum '[Mg4 In12 Hg20]'
_cell_volume [963.3954]
_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
[
  Mg  Mg0  4  0.0000  0.5000  0.2500  1
  In  In1  8  0.1346  0.3654  0.0000  1
  In  In2  4  0.0000  0.0000  0.2500  1
  Hg  Hg3  16  0.2031  0.2969  0.6427  1
  Hg  Hg4  4  0.0000  0.0000  0.0000  1
]