data_[Zr12Cd3Bi1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cd  1.6900  1.5500  1.0900
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4829]
_cell_length_b [4.4829]
_cell_length_c [17.8712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr12Cd3Bi]
_chemical_formula_sum '[Zr12 Cd3 Bi1]'
_cell_volume [359.1430]
_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
[
  Zr  Zr0  4  0.0000  0.5000  0.1272  1
  Zr  Zr1  4  0.0000  0.5000  0.3755  1
  Zr  Zr2  2  0.5000  0.5000  0.2527  1
  Zr  Zr3  1  0.5000  0.5000  0.0000  1
  Zr  Zr4  1  0.5000  0.5000  0.5000  1
  Cd  Cd5  2  0.0000  0.0000  0.2517  1
  Cd  Cd6  1  0.0000  0.0000  0.5000  1
  Bi  Bi7  1  0.0000  0.0000  0.0000  1
]