data_Ba5Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   18.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Nb
_chemical_formula_sum   'Ba5 Nb1'
_cell_volume   295.73
_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  0.01  0.01  0.08  1.0
  Ba  Ba1  1  0.01  0.01  0.14  1.0
  Ba  Ba2  1  0.0  0.0  0.57  1.0
  Ba  Ba3  1  0.0  0.0  0.65  1.0
  Ba  Ba4  1  0.01  0.01  0.11  1.0
  Nb  Nb5  1  0.0  0.0  0.0  1.0

data_Ba5Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   18.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba5Nb
_chemical_formula_sum   'Ba10 Nb2'
_cell_volume   591.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.57  1.0
  Ba  Ba1  2  0.0  0.0  0.65  1.0
  Ba  Ba2  2  0.01  0.0  0.08  1.0
  Ba  Ba3  2  0.01  0.0  0.11  1.0
  Ba  Ba4  2  0.01  0.0  0.14  1.0
  Nb  Nb5  2  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Nb