data_[In6Hg2Ir2]
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 [P1]
_cell_length_a [6.5540]
_cell_length_b [7.0735]
_cell_length_c [7.1559]
_cell_angle_alpha [85.2371]
_cell_angle_beta [63.3064]
_cell_angle_gamma [63.3847]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In3HgIr]
_chemical_formula_sum '[In6 Hg2 Ir2]'
_cell_volume [262.0650]
_cell_formula_units_Z [2]
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  0.1376  0.1356  0.5006  1.0
  In  In1  1  0.3703  0.1332  0.9978  1.0
  In  In2  1  0.6314  0.6368  0.5093  1.0
  In  In3  1  0.6363  0.6277  0.0080  1.0
  In  In4  1  0.6392  0.1344  0.4993  1.0
  In  In5  1  0.9149  0.1184  0.9991  1.0
  Hg  Hg6  1  0.1314  0.6364  0.5089  1.0
  Hg  Hg7  1  0.1366  0.6266  0.0064  1.0
  Ir  Ir8  1  0.6251  0.9146  0.2299  1.0
  Ir  Ir9  1  0.6506  0.3469  0.7763  1.0
]