data_[Hf18Zr36Bi3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.9323]
_cell_length_b [11.9323]
_cell_length_c [11.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf6Zr12Bi]
_chemical_formula_sum '[Hf18 Zr36 Bi3]'
_cell_volume [1360.8110]
_cell_formula_units_Z [3]
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
[
  Hf  Hf0  18  0.0385  0.5192  0.6198  1
  Zr  Zr1  18  0.0000  0.2576  0.5000  1
  Zr  Zr2  18  0.0904  0.1809  0.2491  1
  Bi  Bi3  3  0.0000  0.0000  0.0000  1
]