data_[Ni2P12N8O44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4604]
_cell_length_b [13.1706]
_cell_length_c [9.1052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP6(N2O11)2]
_chemical_formula_sum '[Ni2 P12 N8 O44]'
_cell_volume [1126.8296]
_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
[
  Ni  Ni0  2  0.0000  0.0000  0.0000  1
  P  P1  4  0.1447  0.1669  0.8040  1
  P  P2  4  0.2483  0.0535  0.5503  1
  P  P3  4  0.4516  0.1605  0.7683  1
  N  N4  4  0.2211  0.6438  0.0357  1
  N  N5  4  0.4926  0.1484  0.1896  1
  O  O6  4  0.0459  0.2475  0.2891  1
  O  O7  4  0.1091  0.6205  0.4473  1
  O  O8  4  0.1383  0.1082  0.6373  1
  O  O9  4  0.1478  0.5931  0.5823  1
  O  O10  4  0.1531  0.0849  0.9181  1
  O  O11  4  0.2285  0.0510  0.3897  1
  O  O12  4  0.2490  0.5676  0.1234  1
  O  O13  4  0.3126  0.2115  0.8103  1
  O  O14  4  0.4029  0.0907  0.6250  1
  O  O15  4  0.4447  0.6150  0.6208  1
  O  O16  4  0.4716  0.7425  0.3201  1
]