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 [C2/c]
_cell_length_a [6.1118]
_cell_length_b [12.9753]
_cell_length_c [6.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In3HgIr]
_chemical_formula_sum '[In12 Hg4 Ir4]'
_cell_volume [502.0017]
_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  0.2418  0.4969  0.9892  1.0
  In  In1  4  0.2500  0.2500  0.5000  1.0
  Hg  Hg2  4  0.2500  0.2500  0.0000  1.0
  Ir  Ir3  4  0.0000  0.1267  0.2500  1.0
]