data_[Cu2Hg2O4]
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 [C2/m]
_cell_length_a [6.8792]
_cell_length_b [2.9858]
_cell_length_c [6.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuHgO2]
_chemical_formula_sum '[Cu2 Hg2 O4]'
_cell_volume [115.4489]
_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  0.0000  1.0
  Hg  Hg1  2  0.0000  0.5000  0.5000  1.0
  O  O2  4  0.1134  0.5000  0.2197  1.0
]