data_[Ni4P12O36]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4465]
_cell_length_b [9.4555]
_cell_length_c [9.7877]
_cell_angle_alpha [109.7167]
_cell_angle_beta [104.9651]
_cell_angle_gamma [108.6249]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni(PO3)3]
_chemical_formula_sum '[Ni4 P12 O36]'
_cell_volume [711.2377]
_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
[
  Ni  Ni0  2  0.0924  0.2912  0.2117  1
  Ni  Ni1  2  0.2553  0.7748  0.7230  1
  P  P2  2  0.0024  0.6052  0.3553  1
  P  P3  2  0.0497  0.7829  0.1629  1
  P  P4  2  0.1872  0.0932  0.9238  1
  P  P5  2  0.3009  0.4341  0.5923  1
  P  P6  2  0.4290  0.6603  0.2903  1
  P  P7  2  0.4883  0.8461  0.0977  1
  O  O8  2  0.0047  0.6260  0.1991  1
  O  O9  2  0.0355  0.5764  0.6854  1
  O  O10  2  0.0394  0.7197  0.9951  1
  O  O11  2  0.0972  0.1707  0.8253  1
  O  O12  2  0.1197  0.9071  0.8137  1
  O  O13  2  0.1516  0.7410  0.4991  1
  O  O14  2  0.1530  0.3626  0.6401  1
  O  O15  2  0.1807  0.1450  0.0832  1
  O  O16  2  0.2154  0.9252  0.2814  1
  O  O17  2  0.2531  0.3281  0.4193  1
  O  O18  2  0.2703  0.5160  0.2450  1
  O  O19  2  0.3602  0.8110  0.9481  1
  O  O20  2  0.3645  0.6206  0.6553  1
  O  O21  2  0.3681  0.1937  0.9412  1
  O  O22  2  0.4101  0.6960  0.1393  1
  O  O23  2  0.4270  0.3957  0.7029  1
  O  O24  2  0.4382  0.9859  0.7601  1
  O  O25  2  0.4803  0.8132  0.4432  1
]