data_[Zn3In36Hg21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  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 [12.2743]
_cell_length_b [12.2743]
_cell_length_c [12.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZnIn12Hg7]
_chemical_formula_sum '[Zn3 In36 Hg21]'
_cell_volume [1595.6010]
_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
[
  Zn  Zn0  3  0.0000  0.0000  0.0000  1
  In  In1  18  0.0000  0.2594  0.0000  1
  In  In2  18  0.0396  0.5198  0.1236  1
  Hg  Hg3  18  0.0853  0.1707  0.7710  1
  Hg  Hg4  3  0.0000  0.0000  0.5000  1
]