data_[In3Sn1Hg6]
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 [P-3m1]
_cell_length_a [4.0183]
_cell_length_b [4.0183]
_cell_length_c [20.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [In3SnHg6]
_chemical_formula_sum '[In3 Sn1 Hg6]'
_cell_volume [281.4425]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.3033  1.0
  In  In1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  2  0.3333  0.6667  0.2011  1.0
  Hg  Hg4  2  0.3333  0.6667  0.5982  1.0
  Hg  Hg5  2  0.3333  0.6667  0.8990  1.0
]