data_[Cd5Hg4Bi1]
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 [P4/mmm]
_cell_length_a [3.8467]
_cell_length_b [3.8467]
_cell_length_c [16.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cd5Hg4Bi]
_chemical_formula_sum '[Cd5 Hg4 Bi1]'
_cell_volume [250.6486]
_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
[
  Cd  Cd0  2  0.5000  0.5000  0.1127  1.0
  Cd  Cd1  2  0.5000  0.5000  0.3062  1.0
  Cd  Cd2  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg3  2  0.0000  0.0000  0.2070  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4020  1.0
  Bi  Bi5  1  0.0000  0.0000  0.0000  1.0
]