data_[In3Sn4Hg2]
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 [P3m1]
_cell_length_a [3.4350]
_cell_length_b [3.4350]
_cell_length_c [24.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [In3(Sn2Hg)2]
_chemical_formula_sum '[In3 Sn4 Hg2]'
_cell_volume [248.2097]
_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  1  0.0000  0.0000  0.3421  1.0
  In  In1  1  0.3333  0.6667  0.0195  1.0
  In  In2  1  0.3333  0.6667  0.6798  1.0
  Sn  Sn3  1  0.0000  0.0000  0.5666  1.0
  Sn  Sn4  1  0.0000  0.0000  0.7906  1.0
  Sn  Sn5  1  0.3333  0.6667  0.2325  1.0
  Sn  Sn6  1  0.3333  0.6667  0.4542  1.0
  Hg  Hg7  1  0.0000  0.0000  0.1253  1.0
  Hg  Hg8  1  0.0000  0.0000  0.9123  1.0
]