data_Na6Ni2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83
_cell_length_b   9.83
_cell_length_c   9.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Ni2C4SO16
_chemical_formula_sum   'Na12 Ni4 C8 S2 O32'
_cell_volume   671.09
_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  0.47  0.47  0.46  1.0
  Na  Na1  1  0.47  0.46  0.47  1.0
  Na  Na2  1  0.49  0.47  0.47  1.0
  Na  Na3  1  0.95  0.89  0.95  1.0
  Na  Na4  1  0.01  0.95  0.95  1.0
  Na  Na5  1  0.95  0.95  0.89  1.0
  Na  Na6  1  0.47  0.47  0.49  1.0
  Na  Na7  1  0.46  0.47  0.47  1.0
  Na  Na8  1  0.47  0.49  0.47  1.0
  Na  Na9  1  0.89  0.95  0.95  1.0
  Na  Na10  1  0.95  0.01  0.95  1.0
  Na  Na11  1  0.95  0.95  0.01  1.0
  Ni  Ni12  1  0.69  0.21  0.21  1.0
  Ni  Ni13  1  0.21  0.69  0.21  1.0
  Ni  Ni14  1  0.21  0.21  0.69  1.0
  Ni  Ni15  1  0.69  0.69  0.69  1.0
  C  C16  1  0.66  0.24  0.24  1.0
  C  C17  1  0.13  0.71  0.13  1.0
  C  C18  1  0.24  0.24  0.66  1.0
  C  C19  1  0.66  0.66  0.66  1.0
  C  C20  1  0.71  0.71  0.71  1.0
  C  C21  1  0.13  0.13  0.71  1.0
  C  C22  1  0.24  0.66  0.24  1.0
  C  C23  1  0.71  0.13  0.13  1.0
  S  S24  1  0.0  0.0  0.0  1.0
  S  S25  1  0.47  0.47  0.47  1.0
  O  O26  1  0.08  0.86  0.08  1.0
  O  O27  1  0.74  0.89  0.55  1.0
  O  O28  1  0.86  0.86  0.86  1.0
  O  O29  1  0.08  0.08  0.86  1.0
  O  O30  1  0.11  0.96  0.55  1.0
  O  O31  1  0.86  0.08  0.08  1.0
  O  O32  1  0.96  0.55  0.11  1.0
  O  O33  1  0.48  0.08  0.27  1.0
  O  O34  1  0.29  0.74  0.96  1.0
  O  O35  1  0.82  0.27  0.41  1.0
  O  O36  1  0.29  0.11  0.89  1.0
  O  O37  1  0.82  0.63  0.48  1.0
  O  O38  1  0.63  0.41  0.08  1.0
  O  O39  1  0.11  0.89  0.29  1.0
  O  O40  1  0.89  0.55  0.74  1.0
  O  O41  1  0.41  0.08  0.63  1.0
  O  O42  1  0.96  0.29  0.74  1.0
  O  O43  1  0.48  0.82  0.63  1.0
  O  O44  1  0.27  0.48  0.08  1.0
  O  O45  1  0.74  0.96  0.29  1.0
  O  O46  1  0.55  0.74  0.89  1.0
  O  O47  1  0.08  0.27  0.48  1.0
  O  O48  1  0.55  0.11  0.96  1.0
  O  O49  1  0.08  0.63  0.41  1.0
  O  O50  1  0.89  0.29  0.11  1.0
  O  O51  1  0.41  0.82  0.27  1.0
  O  O52  1  0.61  0.34  0.34  1.0
  O  O53  1  0.27  0.41  0.82  1.0
  O  O54  1  0.34  0.34  0.61  1.0
  O  O55  1  0.61  0.61  0.61  1.0
  O  O56  1  0.63  0.48  0.82  1.0
  O  O57  1  0.34  0.61  0.34  1.0

data_Na6Ni2C4SO16
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.83
_cell_length_b   9.83
_cell_length_c   24.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Na6Ni2C4SO16
_chemical_formula_sum   'Na36 Ni12 C24 S6 O96'
_cell_volume   2013.26
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.01  0.52  1.0
  Na  Na1  9  0.01  0.0  0.53  1.0
  Na  Na2  9  0.02  0.04  0.03  1.0
  Na  Na3  9  0.04  0.02  0.07  1.0
  Ni  Ni4  9  0.02  0.51  0.3  1.0
  Ni  Ni5  3  0.0  0.0  0.31  1.0
  C  C6  9  0.06  0.53  0.29  1.0
  C  C7  9  0.19  0.39  0.67  1.0
  C  C8  3  0.0  0.0  0.29  1.0
  C  C9  3  0.0  0.0  0.34  1.0
  S  S10  3  0.0  0.0  0.0  1.0
  S  S11  3  0.0  0.0  0.53  1.0
  O  O12  9  0.01  0.21  0.72  1.0
  O  O13  9  0.01  0.84  0.35  1.0
  O  O14  9  0.01  0.43  0.17  1.0
  O  O15  9  0.04  0.41  0.67  1.0
  O  O16  9  0.08  0.71  0.29  1.0
  O  O17  9  0.09  0.18  0.57  1.0
  O  O18  9  0.1  0.75  0.79  1.0
  O  O19  9  0.14  0.68  0.57  1.0
  O  O20  9  0.15  0.07  0.99  1.0
  O  O21  9  0.17  0.49  0.94  1.0
  O  O22  3  0.0  0.0  0.14  1.0
  O  O23  3  0.0  0.0  0.39  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Ni Ni Ni Ni C C C C C C C C S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O