data_Na3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.03
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Bi
_chemical_formula_sum   'Na3 Bi1'
_cell_volume   122.49
_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  Na1  1  0.79  0.52  0.89  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.79  0.52  0.93  1.0
  Bi  Bi0  1  0.0  0.0  0.41  1.0

data_Na3Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.03
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Bi
_chemical_formula_sum   'Na3 Bi1'
_cell_volume   122.49
_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
  Na  Na1  1  0.79  0.52  0.89  1.0
  Na  Na2  1  0.79  0.52  0.93  1.0
  Bi  Bi3  1  0.0  0.0  0.41  1.0

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