data_[Zr24Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.5392]
_cell_length_b [11.5392]
_cell_length_c [5.8755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Zr3Bi]
_chemical_formula_sum '[Zr24 Bi8]'
_cell_volume [782.3484]
_cell_formula_units_Z [8]
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  8  0.0245  0.6454  0.4670  1.0
  Zr  Zr1  8  0.0793  0.1060  0.2994  1.0
  Zr  Zr2  8  0.1853  0.2139  0.7324  1.0
  Bi  Bi3  8  0.0343  0.7111  0.9669  1.0
]