data_Na2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.32
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   112.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BiB
_chemical_formula_sum   'Na2 Bi1 B1'
_cell_volume   103.44
_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  Na2  1  0.67  0.16  0.36  1.0
  Na  Na3  1  0.2  0.16  0.54  1.0
  Bi  Bi1  1  0.44  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Na2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.88
_cell_length_c   5.3
_cell_angle_alpha   112.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BiB
_chemical_formula_sum   'Na2 Bi1 B1'
_cell_volume   103.44
_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  0.84  0.33  0.64  1.0
  Na  Na1  1  0.84  0.8  0.46  1.0
  Bi  Bi2  1  0.0  0.56  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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