data_[Ni4Bi12]
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 [Pnma]
_cell_length_a [8.9095]
_cell_length_b [4.1588]
_cell_length_c [11.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiBi3]
_chemical_formula_sum '[Ni4 Bi12]'
_cell_volume [427.8481]
_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  0.0891  0.2500  0.4810  1.0
  Bi  Bi1  4  0.0895  0.7500  0.3227  1.0
  Bi  Bi2  4  0.1197  0.7500  0.9078  1.0
  Bi  Bi3  4  0.2017  0.7500  0.6094  1.0
]