data_Ba4Nb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38
_cell_length_b   10.38
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Nb5
_chemical_formula_sum   'Ba8 Nb10'
_cell_volume   515.8
_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  0.0  0.0  0.77  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.51  0.62  0.15  1.0
  Ba  Ba3  1  0.35  0.0  0.15  1.0
  Ba  Ba4  1  0.32  0.37  0.15  1.0
  Ba  Ba5  1  0.68  0.37  0.38  1.0
  Ba  Ba6  1  0.03  0.0  0.38  1.0
  Ba  Ba7  1  0.49  0.62  0.38  1.0
  Nb  Nb8  1  0.9  0.02  0.15  1.0
  Nb  Nb9  1  0.58  0.0  0.15  1.0
  Nb  Nb10  1  0.71  0.96  0.15  1.0
  Nb  Nb11  1  0.29  0.96  0.38  1.0
  Nb  Nb12  1  0.8  0.0  0.38  1.0
  Nb  Nb13  1  0.1  0.02  0.38  1.0
  Nb  Nb14  1  0.0  0.99  0.77  1.0
  Nb  Nb15  1  0.19  1.0  0.0  1.0
  Nb  Nb16  1  0.19  1.0  0.77  1.0
  Nb  Nb17  1  0.0  0.99  0.0  1.0

data_Ba4Nb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   10.38
_cell_length_c   10.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Nb5
_chemical_formula_sum   'Ba8 Nb10'
_cell_volume   515.8
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.15  0.32  0.37  1.0
  Ba  Ba2  1  0.15  0.35  0.0  1.0
  Ba  Ba3  1  0.15  0.51  0.62  1.0
  Ba  Ba4  1  0.38  0.03  0.0  1.0
  Ba  Ba5  1  0.38  0.49  0.62  1.0
  Ba  Ba6  1  0.38  0.68  0.37  1.0
  Ba  Ba7  1  0.77  0.0  0.0  1.0
  Nb  Nb8  1  0.0  0.0  0.99  1.0
  Nb  Nb9  1  0.0  0.19  1.0  1.0
  Nb  Nb10  1  0.15  0.58  0.0  1.0
  Nb  Nb11  1  0.15  0.71  0.96  1.0
  Nb  Nb12  1  0.15  0.9  0.02  1.0
  Nb  Nb13  1  0.38  0.1  0.02  1.0
  Nb  Nb14  1  0.38  0.29  0.96  1.0
  Nb  Nb15  1  0.38  0.8  0.0  1.0
  Nb  Nb16  1  0.77  0.0  0.99  1.0
  Nb  Nb17  1  0.77  0.19  1.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb