data_Ba4Na5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45
_cell_length_b   11.45
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Na5
_chemical_formula_sum   'Ba8 Na10'
_cell_volume   899.83
_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  0.96  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.05  0.55  0.94  1.0
  Ba  Ba3  1  0.35  0.0  0.94  1.0
  Ba  Ba4  1  0.33  0.36  0.94  1.0
  Ba  Ba5  1  0.67  0.36  0.98  1.0
  Ba  Ba6  1  0.1  0.0  0.98  1.0
  Ba  Ba7  1  0.95  0.55  0.98  1.0
  Na  Na8  1  0.96  0.85  0.94  1.0
  Na  Na9  1  0.54  0.0  0.94  1.0
  Na  Na10  1  0.23  0.07  0.94  1.0
  Na  Na11  1  0.77  0.07  0.98  1.0
  Na  Na12  1  0.91  0.0  0.98  1.0
  Na  Na13  1  0.04  0.85  0.98  1.0
  Na  Na14  1  0.0  0.61  0.96  1.0
  Na  Na15  1  0.73  0.31  0.0  1.0
  Na  Na16  1  0.73  0.31  0.96  1.0
  Na  Na17  1  0.0  0.61  0.0  1.0

data_Ba4Na5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.92
_cell_length_b   11.45
_cell_length_c   11.45
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Na5
_chemical_formula_sum   'Ba8 Na10'
_cell_volume   899.83
_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  0.94  0.05  0.55  1.0
  Ba  Ba2  1  0.94  0.33  0.36  1.0
  Ba  Ba3  1  0.94  0.35  0.0  1.0
  Ba  Ba4  1  0.96  0.0  0.0  1.0
  Ba  Ba5  1  0.98  0.1  0.0  1.0
  Ba  Ba6  1  0.98  0.67  0.36  1.0
  Ba  Ba7  1  0.98  0.95  0.55  1.0
  Na  Na8  1  0.0  0.0  0.61  1.0
  Na  Na9  1  0.0  0.73  0.31  1.0
  Na  Na10  1  0.94  0.23  0.07  1.0
  Na  Na11  1  0.94  0.54  0.0  1.0
  Na  Na12  1  0.94  0.96  0.85  1.0
  Na  Na13  1  0.96  0.0  0.61  1.0
  Na  Na14  1  0.96  0.73  0.31  1.0
  Na  Na15  1  0.98  0.04  0.85  1.0
  Na  Na16  1  0.98  0.77  0.07  1.0
  Na  Na17  1  0.98  0.91  0.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Na Na Na Na Na Na Na Na Na Na
Ba Ba Ba Ba Ba Ba Ba Ba Na Na Na Na Na Na Na Na Na Na 0 1 o o + 0 6 o o o 0 12 - o o 1 6 o o - 1 12 - o - 2 17 o o + 2 14 o o o 2 7 - o o 3 10 o o o 3 9 o o o 4 6 o o o 4 10 o o o 5 16 o o o 5 15 o o + 6 10 o o o 7 14 + o o 7 17 + o + 8 13 + o o 9 11 o o o 11 12 o o o 14 17 o o + 15 16 o o - 