data_[In3Hg7I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.1001]
_cell_length_b [8.1001]
_cell_length_c [6.0895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [In3Hg7I]
_chemical_formula_sum '[In3 Hg7 I1]'
_cell_volume [346.0085]
_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  3  0.5219  0.0438  0.1934  1.0
  Hg  Hg1  3  0.1324  0.2648  0.9772  1.0
  Hg  Hg2  3  0.2638  0.1319  0.5238  1.0
  Hg  Hg3  1  0.6667  0.3333  0.7575  1.0
  I  I4  1  0.3333  0.6667  0.5442  1.0
]