data_[Cu1Hg1Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7988]
_cell_length_b [3.6955]
_cell_length_c [6.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CuHgIr2]
_chemical_formula_sum '[Cu1 Hg1 Ir2]'
_cell_volume [63.3386]
_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  0.5000  0.0000  0.4766  1
  Hg  Hg1  1  0.0000  0.5000  0.7355  1
  Ir  Ir2  1  0.0000  0.5000  0.2462  1
  Ir  Ir3  1  0.5000  0.0000  0.0417  1
]