data_[Hg2H1Ir1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7640]
_cell_length_b [5.8603]
_cell_length_c [6.2593]
_cell_angle_alpha [62.8991]
_cell_angle_beta [82.3464]
_cell_angle_gamma [65.9453]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg2HIrO6]
_chemical_formula_sum '[Hg2 H1 Ir1 O6]'
_cell_volume [171.5130]
_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
[
  Hg  Hg0  1  0.1581  0.5935  0.6170  1.0
  Hg  Hg1  1  0.5401  0.5702  0.1194  1.0
  H  H2  1  0.5895  0.6359  0.5677  1.0
  Ir  Ir3  1  0.9525  0.0725  0.9483  1.0
  O  O4  1  0.0887  0.6970  0.1741  1.0
  O  O5  1  0.2845  0.0351  0.8896  1.0
  O  O6  1  0.4468  0.7182  0.4482  1.0
  O  O7  1  0.7817  0.1348  0.2027  1.0
  O  O8  1  0.7920  0.0632  0.7390  1.0
  O  O9  1  0.8672  0.4746  0.8000  1.0
]