data_[Hf4Zr4Bi12]
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 [Cmcm]
_cell_length_a [3.9013]
_cell_length_b [14.2588]
_cell_length_c [10.5764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfZrBi3]
_chemical_formula_sum '[Hf4 Zr4 Bi12]'
_cell_volume [588.3409]
_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
[
  Hf  Hf0  4  0.0000  0.4372  0.2500  1
  Zr  Zr1  4  0.0000  0.2424  0.7500  1
  Bi  Bi2  8  0.0000  0.3468  0.0138  1
  Bi  Bi3  4  0.0000  0.0935  0.2500  1
]