data_[Cd20Hg8Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4092]
_cell_length_b [30.0231]
_cell_length_c [8.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cd5Hg2Bi3]
_chemical_formula_sum '[Cd20 Hg8 Bi12]'
_cell_volume [1139.6998]
_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
[
  Cd  Cd0  4  0.0000  0.1065  0.1484  1
  Cd  Cd1  4  0.0000  0.1953  0.9969  1
  Cd  Cd2  4  0.0000  0.2102  0.4910  1
  Cd  Cd3  4  0.0000  0.3823  0.3000  1
  Cd  Cd4  4  0.0000  0.4460  0.8907  1
  Hg  Hg5  4  0.0000  0.0182  0.7440  1
  Hg  Hg6  4  0.0000  0.3233  0.7511  1
  Bi  Bi7  4  0.0000  0.1105  0.5342  1
  Bi  Bi8  4  0.0000  0.2814  0.2491  1
  Bi  Bi9  4  0.0000  0.4575  0.5298  1
]