data_[Ni34Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2735]
_cell_length_b [4.9314]
_cell_length_c [24.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ni17Bi]
_chemical_formula_sum '[Ni34 Bi2]'
_cell_volume [518.9753]
_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
[
  Ni  Ni0  4  0.1656  0.0004  0.6646  1
  Ni  Ni1  4  0.1669  0.0000  0.4180  1
  Ni  Ni2  4  0.1684  0.0026  0.1728  1
  Ni  Ni3  4  0.4978  0.0022  0.7467  1
  Ni  Ni4  2  0.0001  0.2500  0.5002  1
  Ni  Ni5  2  0.0009  0.2500  0.2540  1
  Ni  Ni6  2  0.0024  0.2500  0.7473  1
  Ni  Ni7  2  0.3282  0.7500  0.8274  1
  Ni  Ni8  2  0.3328  0.7500  0.5819  1
  Ni  Ni9  2  0.3334  0.2500  0.5821  1
  Ni  Ni10  2  0.3339  0.7500  0.3353  1
  Ni  Ni11  2  0.3353  0.2500  0.3355  1
  Ni  Ni12  2  0.5000  0.0000  0.5000  1
  Bi  Bi13  2  0.3327  0.2500  0.8729  1
]