data_[In4Sn12Hg4]
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 [C2/m]
_cell_length_a [12.7856]
_cell_length_b [5.4107]
_cell_length_c [8.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InSn3Hg]
_chemical_formula_sum '[In4 Sn12 Hg4]'
_cell_volume [599.2049]
_cell_formula_units_Z [4]
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  4  0.1138  0.5000  0.6844  1.0
  Sn  Sn1  4  0.0126  0.0000  0.7993  1.0
  Sn  Sn2  4  0.1396  0.5000  0.2932  1.0
  Sn  Sn3  4  0.1403  0.0000  0.5101  1.0
  Hg  Hg4  4  0.2064  0.0000  0.0563  1.0
]