data_[Cu2Hg4Ir4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5440]
_cell_length_b [11.1908]
_cell_length_c [7.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuHg2(IrSe3)2]
_chemical_formula_sum '[Cu2 Hg4 Ir4 Se12]'
_cell_volume [522.4624]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  4  0.0000  0.1794  0.0000  1.0
  Ir  Ir2  4  0.0000  0.3310  0.5000  1.0
  Se  Se3  8  0.2482  0.3228  0.3105  1.0
  Se  Se4  4  0.2474  0.5000  0.6714  1.0
]