data_[Li4Ni16P24O84]
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 [7.6050]
_cell_length_b [22.0078]
_cell_length_c [12.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNi4(P2O7)3]
_chemical_formula_sum '[Li4 Ni16 P24 O84]'
_cell_volume [1602.5350]
_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
[
  Li  Li0  4  0.2498  0.1137  0.7210  1
  Ni  Ni1  4  0.1770  0.5066  0.7417  1
  Ni  Ni2  4  0.2218  0.5072  0.2666  1
  Ni  Ni3  4  0.2922  0.7446  0.2225  1
  Ni  Ni4  4  0.3321  0.2394  0.2912  1
  P  P5  4  0.0747  0.1440  0.8412  1
  P  P6  4  0.2062  0.6995  0.4443  1
  P  P7  4  0.2396  0.1864  0.5051  1
  P  P8  4  0.2775  0.5614  0.5313  1
  P  P9  4  0.2833  0.0466  0.5293  1
  P  P10  4  0.4028  0.1120  0.1663  1
  O  O11  4  0.0040  0.7041  0.0766  1
  O  O12  4  0.0162  0.0835  0.7602  1
  O  O13  4  0.0341  0.2175  0.1323  1
  O  O14  4  0.1213  0.0347  0.3711  1
  O  O15  4  0.1375  0.6769  0.7056  1
  O  O16  4  0.1623  0.5198  0.4030  1
  O  O17  4  0.1783  0.5530  0.6060  1
  O  O18  4  0.2107  0.0126  0.6040  1
  O  O19  4  0.2143  0.6286  0.4728  1
  O  O20  4  0.2158  0.1309  0.0053  1
  O  O21  4  0.2274  0.1793  0.8211  1
  O  O22  4  0.2452  0.1167  0.5547  1
  O  O23  4  0.2882  0.0728  0.2083  1
  O  O24  4  0.3125  0.7076  0.3746  1
  O  O25  4  0.3369  0.1873  0.4286  1
  O  O26  4  0.3490  0.7322  0.5867  1
  O  O27  4  0.3853  0.2190  0.6472  1
  O  O28  4  0.4070  0.5810  0.3208  1
  O  O29  4  0.4664  0.0571  0.8737  1
  O  O30  4  0.4726  0.5405  0.9070  1
  O  O31  4  0.4877  0.1709  0.2536  1
]