data_[In12Hg4Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2239]
_cell_length_b [8.5956]
_cell_length_c [10.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In3HgIr]
_chemical_formula_sum '[In12 Hg4 Ir4]'
_cell_volume [460.9187]
_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  8  0.0091  0.5688  0.8483  1
  In  In1  4  0.1653  0.2500  0.6669  1
  Hg  Hg2  4  0.0000  0.0000  0.5000  1
  Ir  Ir3  4  0.1535  0.2500  0.9349  1
]