data_[In36Sn3Hg21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.4220]
_cell_length_b [14.4220]
_cell_length_c [9.5825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In12SnHg7]
_chemical_formula_sum '[In36 Sn3 Hg21]'
_cell_volume [1726.0912]
_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  0.0134  0.6314  0.7571  1.0
  In  In1  18  0.1018  0.2075  0.3516  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0846  0.8773  0.8400  1.0
  Hg  Hg4  3  0.0000  0.0000  0.5000  1.0
]