data_Na3B20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77
_cell_length_b   9.77
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3B20
_chemical_formula_sum   'Na3 B20'
_cell_volume   220.67
_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
  Na  Na0  1  0.84  0.53  0.0  1.0
  Na  Na1  1  0.84  0.47  0.0  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.84  0.44  0.07  1.0
  B  B4  1  0.84  0.56  0.07  1.0
  B  B5  1  0.3  0.21  0.07  1.0
  B  B6  1  0.84  0.09  0.86  1.0
  B  B7  1  0.84  0.91  0.86  1.0
  B  B8  1  0.84  0.91  0.29  1.0
  B  B9  1  0.84  0.09  0.29  1.0
  B  B10  1  0.84  0.0  0.84  1.0
  B  B11  1  0.84  0.0  0.31  1.0
  B  B12  1  0.73  0.12  0.07  1.0
  B  B13  1  0.96  0.88  0.07  1.0
  B  B14  1  0.73  0.88  0.07  1.0
  B  B15  1  0.96  0.12  0.07  1.0
  B  B16  1  0.84  0.84  0.07  1.0
  B  B17  1  0.85  0.16  0.07  1.0
  B  B18  1  0.84  0.16  0.07  1.0
  B  B19  1  0.85  0.84  0.07  1.0
  B  B20  1  0.39  0.21  0.07  1.0
  B  B21  1  0.3  0.79  0.07  1.0
  B  B22  1  0.39  0.79  0.07  1.0

data_Na3B20
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.69
_cell_length_c   9.77
_cell_angle_alpha   106.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3B20
_chemical_formula_sum   'Na3 B20'
_cell_volume   220.67
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.0  0.47  0.31  1.0
  Na  Na2  1  0.0  0.53  0.38  1.0
  B  B3  1  0.07  0.12  0.08  1.0
  B  B4  1  0.07  0.12  0.85  1.0
  B  B5  1  0.07  0.16  0.01  1.0
  B  B6  1  0.07  0.16  0.99  1.0
  B  B7  1  0.07  0.21  0.52  1.0
  B  B8  1  0.07  0.21  0.6  1.0
  B  B9  1  0.07  0.44  0.28  1.0
  B  B10  1  0.07  0.56  0.41  1.0
  B  B11  1  0.07  0.79  0.09  1.0
  B  B12  1  0.07  0.79  0.17  1.0
  B  B13  1  0.07  0.84  0.68  1.0
  B  B14  1  0.07  0.84  0.7  1.0
  B  B15  1  0.07  0.88  0.61  1.0
  B  B16  1  0.07  0.88  0.84  1.0
  B  B17  1  0.29  0.09  0.94  1.0
  B  B18  1  0.29  0.91  0.75  1.0
  B  B19  1  0.31  0.0  0.84  1.0
  B  B20  1  0.84  0.0  0.84  1.0
  B  B21  1  0.86  0.09  0.94  1.0
  B  B22  1  0.86  0.91  0.75  1.0

Na Na Na B B B B B B B B B B B B B B B B B B B B
Na Na Na B B B B B B B B B B B B B B B B B B B B 0 4 o o o 1 3 o o o 2 7 - - - 2 19 - - o 2 16 - - o 2 13 - - o 5 20 o o o 6 18 o o + 6 17 o o + 6 10 o o o 6 15 o o + 7 10 o + o 7 19 o o + 7 16 o o + 7 14 o o + 8 11 o + o 8 19 o o o 8 16 o o o 8 14 o o o 9 18 o o o 9 17 o o o 9 11 o o o 9 15 o o o 10 14 o - + 10 15 o o + 11 14 o - o 11 15 o o o 12 18 o o o 13 19 o o o 13 16 o o o 14 16 o o o 14 15 o + o 15 17 o o o 16 19 o o o 17 18 o o o 21 22 o o o 