data_[Zr12Bi12]
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 [Cmcm]
_cell_length_a [3.8780]
_cell_length_b [10.9163]
_cell_length_c [14.5458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrBi]
_chemical_formula_sum '[Zr12 Bi12]'
_cell_volume [615.7726]
_cell_formula_units_Z [12]
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  0.0000  0.0710  0.1101  1.0
  Zr  Zr1  4  0.0000  0.3923  0.2500  1.0
  Bi  Bi2  8  0.0000  0.3587  0.0496  1.0
  Bi  Bi3  4  0.0000  0.3221  0.7500  1.0
]