data_BaNa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   5.68
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Nb
_chemical_formula_sum   'Ba1 Na2 Nb1'
_cell_volume   122.11
_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
  Ba  Ba0  1  0.0  0.84  0.18  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.69  0.84  0.0  1.0
  Nb  Nb3  1  0.69  0.0  0.18  1.0

data_BaNa2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.68
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Nb
_chemical_formula_sum   'Ba1 Na2 Nb1'
_cell_volume   122.11
_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
  Ba  Ba0  1  0.0  0.84  0.18  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.69  0.84  0.0  1.0
  Nb  Nb3  1  0.69  0.0  0.18  1.0

Ba Na Na Nb
Ba Na Na Nb 0 2 - o o 0 3 - + o 0 1 o + o 1 2 - - o 1 3 - o o 2 3 o + o 