data_[Li6Ni6Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3352]
_cell_length_b [4.3352]
_cell_length_c [21.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiNiBi]
_chemical_formula_sum '[Li6 Ni6 Bi6]'
_cell_volume [342.5624]
_cell_formula_units_Z [6]
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
[
  Li  Li0  3  0.0000  0.0000  0.6754  1.0
  Li  Li1  3  0.0000  0.0000  0.8366  1.0
  Ni  Ni2  3  0.0000  0.0000  0.3850  1.0
  Ni  Ni3  3  0.0000  0.0000  0.9667  1.0
  Bi  Bi4  3  0.0000  0.0000  0.0914  1.0
  Bi  Bi5  3  0.0000  0.0000  0.2591  1.0
]