data_Na3NiBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   6.75
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3NiBSO7
_chemical_formula_sum   'Na6 Ni2 B2 S2 O14'
_cell_volume   317.27
_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
  Na  Na0  1  0.76  0.69  0.38  1.0
  Na  Na1  1  0.14  0.69  0.79  1.0
  Na  Na2  1  0.14  0.42  0.79  1.0
  Na  Na3  1  0.91  0.32  0.17  1.0
  Na  Na4  1  0.91  0.05  0.17  1.0
  Na  Na5  1  0.29  0.06  0.58  1.0
  Ni  Ni6  1  0.91  0.06  0.95  1.0
  Ni  Ni7  1  0.14  0.69  0.01  1.0
  B  B8  1  0.67  0.06  0.37  1.0
  B  B9  1  0.38  0.69  0.59  1.0
  S  S10  1  0.61  0.69  0.2  1.0
  S  S11  1  0.44  0.06  0.76  1.0
  O  O12  1  0.33  0.69  0.21  1.0
  O  O13  1  0.91  0.06  0.71  1.0
  O  O14  1  0.59  0.06  0.47  1.0
  O  O15  1  0.95  0.5  0.03  1.0
  O  O16  1  0.95  0.88  0.03  1.0
  O  O17  1  0.14  0.69  0.9  1.0
  O  O18  1  0.68  0.06  0.03  1.0
  O  O19  1  0.37  0.69  0.93  1.0
  O  O20  1  0.91  0.06  0.07  1.0
  O  O21  1  0.1  0.87  0.93  1.0
  O  O22  1  0.1  0.25  0.93  1.0
  O  O23  1  0.46  0.69  0.49  1.0
  O  O24  1  0.14  0.69  0.25  1.0
  O  O25  1  0.72  0.06  0.76  1.0

data_Na3NiBSO7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.25
_cell_length_b   6.75
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na3NiBSO7
_chemical_formula_sum   'Na6 Ni2 B2 S2 O14'
_cell_volume   317.27
_cell_formula_units_Z   2
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  0.12  0.05  0.31  1.0
  Na  Na1  2  0.12  0.32  0.31  1.0
  Na  Na2  2  0.27  0.69  0.1  1.0
  Ni  Ni3  2  0.11  0.31  0.53  1.0
  B  B4  2  0.35  0.31  0.11  1.0
  S  S5  2  0.42  0.69  0.28  1.0
  O  O6  2  0.07  0.5  0.45  1.0
  O  O7  2  0.07  0.88  0.45  1.0
  O  O8  2  0.11  0.31  0.42  1.0
  O  O9  2  0.11  0.31  0.77  1.0
  O  O10  2  0.31  0.31  0.72  1.0
  O  O11  2  0.35  0.31  0.45  1.0
  O  O12  2  0.43  0.31  0.01  1.0

Na Na Na Na Na Na Ni Ni B B S S O O O O O O O O O O O O O O
Na Na Na Na Na Na Ni Ni B B S S O O O O O O O O O O O O O O 0 10 o o o 0 23 o o o 1 17 o o o 1 2 o o o 2 22 o o o 2 17 o o o 3 20 o o o 3 4 o o o 3 15 o o o 4 20 o o o 5 14 o o o 5 11 o o o 6 20 o o + 6 16 o - + 6 18 o o + 6 22 + o o 7 17 o o - 7 15 - o o 7 19 o o - 7 21 o o - 8 14 o o o 9 23 o o o 10 12 o o o 11 25 o o o 12 24 o o o 13 25 o o o 16 20 o + o 16 21 + o - 17 19 o o o 17 21 o o o 18 20 o o o 