data_NaBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi3
_chemical_formula_sum   'Na1 Bi3'
_cell_volume   122.08
_cell_formula_units_Z   1
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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.74  0.49  0.77  1.0
  Bi  Bi1  1  0.74  0.51  0.77  1.0
  Bi  Bi2  1  0.48  0.0  0.0  1.0

data_NaBi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   110.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi3
_chemical_formula_sum   'Na1 Bi3'
_cell_volume   122.08
_cell_formula_units_Z   1
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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.48  0.0  1.0
  Bi  Bi2  1  0.77  0.74  0.49  1.0
  Bi  Bi3  1  0.77  0.74  0.51  1.0

Na Bi Bi Bi
Na Bi Bi Bi 0 2 - - - 0 1 - - - 0 3 - o o 0 3 o o o 0 0 o o + 1 2 o o o 1 3 o o + 2 3 o o + 3 3 o o + 