data_[Li16Ni8P16O56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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/c]
_cell_length_a [11.0962]
_cell_length_b [9.7394]
_cell_length_c [9.7436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2NiP2O7]
_chemical_formula_sum '[Li16 Ni8 P16 O56]'
_cell_volume [1028.7948]
_cell_formula_units_Z [8]
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
[
  Li  Li0  4  0.0280  0.1068  0.0873  1
  Li  Li1  4  0.0438  0.0880  0.6564  1
  Li  Li2  4  0.4482  0.7207  0.1134  1
  Li  Li3  4  0.4570  0.5763  0.8306  1
  Ni  Ni4  4  0.1777  0.7103  0.2459  1
  Ni  Ni5  4  0.3263  0.0725  0.8000  1
  P  P6  4  0.1085  0.2060  0.3799  1
  P  P7  4  0.2398  0.5491  0.9740  1
  P  P8  4  0.2423  0.5708  0.5591  1
  P  P9  4  0.4262  0.1508  0.1218  1
  O  O10  4  0.0003  0.1355  0.2744  1
  O  O11  4  0.0755  0.2243  0.5212  1
  O  O12  4  0.1078  0.5682  0.5647  1
  O  O13  4  0.1440  0.6411  0.8804  1
  O  O14  4  0.1568  0.1679  0.8163  1
  O  O15  4  0.2117  0.5367  0.1245  1
  O  O16  4  0.2250  0.1009  0.4031  1
  O  O17  4  0.2689  0.5885  0.4102  1
  O  O18  4  0.2936  0.0787  0.1141  1
  O  O19  4  0.3122  0.6768  0.6658  1
  O  O20  4  0.3731  0.5864  0.9779  1
  O  O21  4  0.4166  0.2088  0.6889  1
  O  O22  4  0.4444  0.1600  0.9710  1
  O  O23  4  0.4789  0.5632  0.2771  1
]