data_[Mg48Al36Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [14.8438]
_cell_length_b [14.8438]
_cell_length_c [9.2068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg16Al12Hg]
_chemical_formula_sum '[Mg48 Al36 Hg3]'
_cell_volume [1756.8300]
_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  0.0148  0.3061  0.3052  1
  Mg  Mg1  9  0.0675  0.5337  0.2200  1
  Mg  Mg2  9  0.2000  0.1000  0.5038  1
  Mg  Mg3  9  0.2182  0.4363  0.7815  1
  Mg  Mg4  3  0.0000  0.0000  0.9974  1
  Al  Al5  18  0.1481  0.4803  0.4875  1
  Al  Al6  9  0.0624  0.1248  0.2939  1
  Al  Al7  9  0.0829  0.5414  0.7274  1
  Hg  Hg8  3  0.0000  0.0000  0.6663  1
]