data_[Mg36Ga18Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7148]
_cell_length_b [12.7148]
_cell_length_c [8.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg12Ga6Hg]
_chemical_formula_sum '[Mg36 Ga18 Hg3]'
_cell_volume [1239.9935]
_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  0.0447  0.8061  0.0738  1
  Mg  Mg1  18  0.0605  0.8297  0.4175  1
  Ga  Ga2  18  0.0553  0.8291  0.7450  1
  Hg  Hg3  3  0.0000  0.0000  0.0000  1
]