data_[Cu1Hg1H6Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6177]
_cell_length_b [4.8508]
_cell_length_c [5.2908]
_cell_angle_alpha [80.3404]
_cell_angle_beta [86.4927]
_cell_angle_gamma [63.3234]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuHgH6Ir]
_chemical_formula_sum '[Cu1 Hg1 H6 Ir1]'
_cell_volume [104.3808]
_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
[
  Cu  Cu0  1  0.1728  0.6675  0.4691  1.0
  Hg  Hg1  1  0.9042  0.1492  0.0186  1.0
  H  H2  1  0.1062  0.3593  0.6661  1.0
  H  H3  1  0.2325  0.0125  0.4590  1.0
  H  H4  1  0.5174  0.3853  0.3276  1.0
  H  H5  1  0.5529  0.5669  0.6386  1.0
  H  H6  1  0.7584  0.9966  0.6149  1.0
  Ir  Ir7  1  0.8556  0.2839  0.5030  1.0
  H  H8  1  0.9003  0.5789  0.3031  1.0
]