data_[Zr8Be2Bi2]
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 [P4/mcc]
_cell_length_a [6.6596]
_cell_length_b [6.6596]
_cell_length_c [5.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [Zr4BeBi]
_chemical_formula_sum '[Zr8 Be2 Bi2]'
_cell_volume [260.6326]
_cell_formula_units_Z [2]
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  0.1818  0.3676  0.0000  1.0
  Be  Be1  2  0.5000  0.5000  0.2500  1.0
  Bi  Bi2  2  0.0000  0.0000  0.2500  1.0
]