data_[Mg18In3Hg36]
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 [R-3m]
_cell_length_a [13.3064]
_cell_length_b [13.3064]
_cell_length_c [9.2142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg6InHg12]
_chemical_formula_sum '[Mg18 In3 Hg36]'
_cell_volume [1412.8837]
_cell_formula_units_Z [3]
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  18  0.0648  0.5324  0.2332  1
  In  In1  3  0.0000  0.0000  0.0000  1
  Hg  Hg2  18  0.0000  0.3857  0.5000  1
  Hg  Hg3  18  0.0815  0.1631  0.2816  1
]