data_[Ni12P14O48]
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 [P2_1/m]
_cell_length_a [5.2813]
_cell_length_b [26.6136]
_cell_length_c [6.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ni6P7O24]
_chemical_formula_sum '[Ni12 P14 O48]'
_cell_volume [854.5447]
_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  4  0.1418  0.6860  0.2706  1
  Ni  Ni1  4  0.1786  0.0987  0.0922  1
  Ni  Ni2  4  0.2251  0.5537  0.6915  1
  P  P3  4  0.2704  0.6694  0.8019  1
  P  P4  4  0.3009  0.1076  0.6296  1
  P  P5  4  0.3098  0.5252  0.2039  1
  P  P6  2  0.4275  0.2500  0.8999  1
  O  O7  4  0.0805  0.6645  0.9439  1
  O  O8  4  0.1222  0.0943  0.3959  1
  O  O9  4  0.1332  0.1247  0.7772  1
  O  O10  4  0.1404  0.5491  0.9857  1
  O  O11  4  0.1414  0.6938  0.5833  1
  O  O12  4  0.1790  0.5302  0.3847  1
  O  O13  4  0.3978  0.0287  0.1705  1
  O  O14  4  0.4095  0.0536  0.7310  1
  O  O15  4  0.4206  0.6200  0.7892  1
  O  O16  4  0.4733  0.6418  0.3709  1
  O  O17  4  0.4823  0.2032  0.0599  1
  O  O18  2  0.1311  0.2500  0.7905  1
  O  O19  2  0.3810  0.7500  0.2374  1
]