data_Na2B2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.62
_cell_length_b   7.56
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2B2S5
_chemical_formula_sum   'Na8 B8 S20'
_cell_volume   794.24
_cell_formula_units_Z   4
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  Na8  1  0.08  0.03  0.05  1.0
  Na  Na9  1  0.08  0.75  0.05  1.0
  Na  Na10  1  0.39  0.03  0.12  1.0
  Na  Na11  1  0.39  0.75  0.12  1.0
  Na  Na12  1  0.23  0.81  0.21  1.0
  Na  Na13  1  0.23  0.53  0.21  1.0
  Na  Na14  1  0.54  0.81  0.28  1.0
  Na  Na15  1  0.54  0.53  0.28  1.0
  B  B0  1  0.79  0.67  0.79  1.0
  B  B1  1  0.48  0.89  0.73  1.0
  B  B2  1  0.16  0.89  0.43  1.0
  B  B3  1  0.1  0.67  0.37  1.0
  B  B4  1  0.52  0.89  0.95  1.0
  B  B5  1  0.46  0.67  0.89  1.0
  B  B6  1  0.15  0.67  0.59  1.0
  B  B7  1  0.83  0.89  0.53  1.0
  S  S16  1  0.1  0.89  0.54  1.0
  S  S17  1  0.52  0.89  0.67  1.0
  S  S18  1  0.16  0.89  0.01  1.0
  S  S19  1  0.52  0.67  0.3  1.0
  S  S20  1  0.46  0.67  0.97  1.0
  S  S21  1  0.77  0.67  0.19  1.0
  S  S22  1  0.21  0.67  0.86  1.0
  S  S23  1  0.85  0.89  0.15  1.0
  S  S24  1  0.21  0.89  0.49  1.0
  S  S25  1  0.41  0.89  0.62  1.0
  S  S26  1  0.21  0.67  0.7  1.0
  S  S27  1  0.41  0.67  0.84  1.0
  S  S28  1  0.77  0.67  0.18  1.0
  S  S29  1  0.41  0.89  0.46  1.0
  S  S30  1  0.85  0.89  0.14  1.0
  S  S31  1  0.16  0.89  0.35  1.0
  S  S32  1  0.1  0.89  0.02  1.0
  S  S33  1  0.46  0.67  0.31  1.0
  S  S34  1  0.1  0.67  0.65  1.0
  S  S35  1  0.52  0.67  0.78  1.0

data_Na2B2S5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.56
_cell_length_b   8.32
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na2B2S5
_chemical_formula_sum   'Na8 B8 S20'
_cell_volume   794.24
_cell_formula_units_Z   4
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
  Na  Na0  2  0.25  0.05  0.92  1.0
  Na  Na1  2  0.25  0.12  0.23  1.0
  Na  Na2  2  0.47  0.88  0.77  1.0
  Na  Na3  2  0.47  0.95  0.08  1.0
  B  B4  2  0.39  0.21  0.79  1.0
  B  B5  2  0.39  0.63  0.48  1.0
  B  B6  2  0.39  0.43  0.84  1.0
  B  B7  2  0.39  0.73  0.15  1.0
  S  S8  2  0.39  0.03  0.46  1.0
  S  S9  2  0.39  0.14  0.21  1.0
  S  S10  2  0.39  0.7  0.9  1.0
  S  S11  2  0.39  0.81  0.15  1.0
  S  S12  2  0.39  0.01  0.46  1.0
  S  S13  2  0.39  0.15  0.15  1.0
  S  S14  2  0.39  0.49  0.79  1.0
  S  S15  2  0.39  0.54  0.9  1.0
  S  S16  2  0.39  0.62  0.21  1.0
  S  S17  2  0.39  0.67  0.1  1.0

Na Na Na Na Na Na Na Na B B B B B B B B S S S S S S S S S S S S S S S S S S S S