data_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   6.81
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   91.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiPCO7
_chemical_formula_sum   'Na4 Ni2 P2 C2 O14'
_cell_volume   302.96
_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  0.78  0.1  0.24  1.0
  Na  Na1  1  0.78  0.31  0.24  1.0
  Na  Na2  1  0.07  0.5  0.48  1.0
  Na  Na3  1  0.07  0.72  0.48  1.0
  Ni  Ni4  1  0.03  0.11  0.04  1.0
  Ni  Ni5  1  0.82  0.7  0.68  1.0
  P  P6  1  0.32  0.7  0.64  1.0
  P  P7  1  0.53  0.11  0.07  1.0
  C  C8  1  0.44  0.11  0.64  1.0
  C  C9  1  0.41  0.7  0.07  1.0
  O  O10  1  0.48  0.7  0.59  1.0
  O  O11  1  0.26  0.11  0.19  1.0
  O  O12  1  0.4  0.11  0.53  1.0
  O  O13  1  0.0  0.45  0.82  1.0
  O  O14  1  0.0  0.96  0.82  1.0
  O  O15  1  0.29  0.11  0.71  1.0
  O  O16  1  0.85  0.7  0.99  1.0
  O  O17  1  0.99  0.11  0.72  1.0
  O  O18  1  0.56  0.7  0.0  1.0
  O  O19  1  0.84  0.85  0.89  1.0
  O  O20  1  0.84  0.37  0.89  1.0
  O  O21  1  0.45  0.7  0.19  1.0
  O  O22  1  0.59  0.7  0.52  1.0
  O  O23  1  0.37  0.11  0.13  1.0

data_Na2NiPCO7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.1
_cell_length_b   6.81
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   91.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na2NiPCO7
_chemical_formula_sum   'Na4 Ni2 P2 C2 O14'
_cell_volume   302.96
_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  0.35  0.69  0.88  1.0
  Na  Na1  2  0.35  0.9  0.88  1.0
  Ni  Ni2  2  0.39  0.3  0.32  1.0
  P  P3  2  0.11  0.7  0.71  1.0
  C  C4  2  0.01  0.7  0.28  1.0
  O  O5  2  0.03  0.3  0.83  1.0
  O  O6  2  0.05  0.3  0.23  1.0
  O  O7  2  0.14  0.3  0.64  1.0
  O  O8  2  0.16  0.3  0.17  1.0
  O  O9  2  0.42  0.45  0.54  1.0
  O  O10  2  0.42  0.96  0.54  1.0
  O  O11  2  0.43  0.3  0.63  1.0

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