data_[In36Ga3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  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 [12.9066]
_cell_length_b [12.9066]
_cell_length_c [11.9382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In12GaHg6]
_chemical_formula_sum '[In36 Ga3 Hg18]'
_cell_volume [1722.2486]
_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
[
  In  In0  18  0.0442  0.2239  0.9105  1
  In  In1  18  0.0453  0.2322  0.4102  1
  Ga  Ga2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0492  0.2401  0.6664  1
]