data_[Ni4Bi8]
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 [C2/m]
_cell_length_a [12.9618]
_cell_length_b [4.0739]
_cell_length_c [5.5719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiBi2]
_chemical_formula_sum '[Ni4 Bi8]'
_cell_volume [289.0910]
_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
[
  Ni  Ni0  4  0.2302  0.0000  0.8506  1.0
  Bi  Bi1  4  0.0856  0.5000  0.8021  1.0
  Bi  Bi2  4  0.1618  0.0000  0.3186  1.0
]