data_[Zr12Be4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.6574]
_cell_length_b [13.8366]
_cell_length_c [4.7362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr3BeBi]
_chemical_formula_sum '[Zr12 Be4 Bi4]'
_cell_volume [436.2705]
_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
[
  Zr  Zr0  4  0.0000  0.1213  0.0000  1
  Zr  Zr1  4  0.2324  0.5000  0.5000  1
  Zr  Zr2  4  0.2500  0.2500  0.5000  1
  Be  Be3  4  0.0000  0.1224  0.5000  1
  Bi  Bi4  4  0.0000  0.3620  0.0000  1
]