data_BaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   3.5
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb
_chemical_formula_sum   'Ba2 Nb2'
_cell_volume   139.74
_cell_formula_units_Z   2
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  0.15  0.75  0.65  1.0
  Ba  Ba1  1  0.46  0.75  0.01  1.0
  Nb  Nb2  1  0.15  0.0  0.22  1.0
  Nb  Nb3  1  0.46  0.0  0.44  1.0

data_BaNb
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.61
_cell_length_b   3.5
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BaNb
_chemical_formula_sum   'Ba2 Nb2'
_cell_volume   139.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.75  0.68  1.0
  Nb  Nb1  2  0.15  0.0  0.11  1.0

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