data_[Cu1Hg2I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [7.0373]
_cell_length_b [7.0373]
_cell_length_c [5.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Cu(HgI2)2]
_chemical_formula_sum '[Cu1 Hg2 I4]'
_cell_volume [294.8254]
_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  0.0000  0.0000  0.0000  1
  Hg  Hg1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.2293  0.2293  0.2174  1
]