data_[Cu12Hg12Bi12]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.4015]
_cell_length_b [7.2184]
_cell_length_c [9.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CuHgBi]
_chemical_formula_sum '[Cu12 Hg12 Bi12]'
_cell_volume [855.4459]
_cell_formula_units_Z [12]
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  4  0.0796  0.0763  0.0851  1
  Cu  Cu1  4  0.4085  0.4393  0.9162  1
  Cu  Cu2  4  0.4972  0.4012  0.2514  1
  Hg  Hg3  4  0.1622  0.1308  0.4165  1
  Hg  Hg4  4  0.4015  0.2802  0.6317  1
  Hg  Hg5  4  0.4059  0.1035  0.0398  1
  Bi  Bi6  4  0.0636  0.4244  0.9331  1
  Bi  Bi7  4  0.2023  0.2814  0.7531  1
  Bi  Bi8  4  0.2792  0.2788  0.2231  1
]