data_[Cu8Hg4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5482]
_cell_length_b [5.5482]
_cell_length_c [12.0803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cu2HgO4]
_chemical_formula_sum '[Cu8 Hg4 O16]'
_cell_volume [371.8582]
_cell_formula_units_Z [4]
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  8  0.0000  0.2500  0.6250  1
  Hg  Hg1  4  0.0000  0.0000  0.0000  1
  O  O2  16  0.0000  0.2204  0.3877  1
]