data_[Li9V6P16O58]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  V  1.6300  1.3500  0.7775
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8001]
_cell_length_b [9.8058]
_cell_length_c [13.9708]
_cell_angle_alpha [89.8778]
_cell_angle_beta [89.8870]
_cell_angle_gamma [60.1910]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9V6(P8O29)2]
_chemical_formula_sum '[Li9 V6 P16 O58]'
_cell_volume [1164.9276]
_cell_formula_units_Z [1]
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  1  0.0855  0.2253  0.0626  1
  Li  Li1  1  0.0941  0.6791  0.5577  1
  Li  Li2  1  0.2255  0.6819  0.0622  1
  Li  Li3  1  0.2259  0.0882  0.5567  1
  Li  Li4  1  0.3194  0.9060  0.9432  1
  Li  Li5  1  0.3302  0.3403  0.8851  1
  Li  Li6  1  0.6880  0.0880  0.0604  1
  Li  Li7  1  0.7746  0.9107  0.4385  1
  Li  Li8  1  0.9055  0.3220  0.4400  1
  V  V9  1  0.4358  0.9963  0.7475  1
  V  V10  1  0.4360  0.5681  0.2553  1
  V  V11  1  0.5683  0.0002  0.2513  1
  V  V12  1  0.5731  0.4296  0.7468  1
  V  V13  1  0.9994  0.4330  0.2462  1
  V  V14  1  0.9996  0.5700  0.7540  1
  P  P15  1  0.0877  0.6786  0.3412  1
  P  P16  1  0.0916  0.2282  0.8435  1
  P  P17  1  0.2307  0.0887  0.3415  1
  P  P18  1  0.2324  0.6800  0.8436  1
  P  P19  1  0.3149  0.7685  0.6578  1
  P  P20  1  0.3209  0.9104  0.1599  1
  P  P21  1  0.3321  0.3349  0.6278  1
  P  P22  1  0.3353  0.3340  0.1265  1
  P  P23  1  0.6653  0.6662  0.8717  1
  P  P24  1  0.6703  0.6652  0.3734  1
  P  P25  1  0.6815  0.0899  0.8412  1
  P  P26  1  0.6855  0.2310  0.3436  1
  P  P27  1  0.7666  0.3170  0.1563  1
  P  P28  1  0.7729  0.9129  0.6572  1
  P  P29  1  0.9134  0.7703  0.1581  1
  P  P30  1  0.9153  0.3191  0.6599  1
  O  O31  1  0.0004  0.2400  0.5696  1
  O  O32  1  0.0032  0.2090  0.7513  1
  O  O33  1  0.0038  0.7557  0.4326  1
  O  O34  1  0.0059  0.7635  0.0722  1
  O  O35  1  0.0107  0.2345  0.9343  1
  O  O36  1  0.0837  0.2558  0.3366  1
  O  O37  1  0.0869  0.6589  0.8400  1
  O  O38  1  0.0986  0.5201  0.3234  1
  O  O39  1  0.1157  0.3712  0.8252  1
  O  O40  1  0.1843  0.4844  0.6686  1
  O  O41  1  0.1868  0.3267  0.1634  1
  O  O42  1  0.2088  0.0002  0.2503  1
  O  O43  1  0.2135  0.7929  0.7546  1
  O  O44  1  0.2298  0.7628  0.5724  1
  O  O45  1  0.2397  0.0071  0.4330  1
  O  O46  1  0.2411  0.9977  0.0695  1
  O  O47  1  0.2469  0.7550  0.9336  1
  O  O48  1  0.2555  0.6577  0.3338  1
  O  O49  1  0.2593  0.0772  0.8377  1
  O  O50  1  0.3299  0.4871  0.1666  1
  O  O51  1  0.3318  0.1816  0.6699  1
  O  O52  1  0.3325  0.3301  0.5216  1
  O  O53  1  0.3330  0.3376  0.0182  1
  O  O54  1  0.3365  0.7445  0.1617  1
  O  O55  1  0.3395  0.9148  0.6594  1
  O  O56  1  0.3786  0.5154  0.8261  1
  O  O57  1  0.3817  0.0983  0.3210  1
  O  O58  1  0.4744  0.6169  0.6764  1
  O  O59  1  0.4790  0.3354  0.6742  1
  O  O60  1  0.4802  0.8978  0.1770  1
  O  O61  1  0.4874  0.1872  0.1641  1
  O  O62  1  0.5127  0.8199  0.8283  1
  O  O63  1  0.5146  0.1067  0.8223  1
  O  O64  1  0.5192  0.6666  0.3259  1
  O  O65  1  0.5225  0.3826  0.3241  1
  O  O66  1  0.6158  0.4773  0.1772  1
  O  O67  1  0.6200  0.9040  0.6812  1
  O  O68  1  0.6508  0.6716  0.9774  1
  O  O69  1  0.6558  0.2593  0.8334  1
  O  O70  1  0.6587  0.5227  0.8241  1
  O  O71  1  0.6632  0.0857  0.3419  1
  O  O72  1  0.6638  0.6644  0.4800  1
  O  O73  1  0.6733  0.8144  0.3343  1
  O  O74  1  0.7454  0.9161  0.1606  1
  O  O75  1  0.7471  0.3403  0.6648  1
  O  O76  1  0.7507  0.0087  0.9323  1
  O  O77  1  0.7552  0.9965  0.5657  1
  O  O78  1  0.7567  0.2363  0.0693  1
  O  O79  1  0.7644  0.2440  0.4307  1
  O  O80  1  0.7905  0.2098  0.2500  1
  O  O81  1  0.7905  0.0014  0.7498  1
  O  O82  1  0.8117  0.6653  0.8295  1
  O  O83  1  0.8143  0.5135  0.3328  1
  O  O84  1  0.9027  0.6194  0.1753  1
  O  O85  1  0.9073  0.4774  0.6767  1
  O  O86  1  0.9128  0.3385  0.1579  1
  O  O87  1  0.9182  0.7473  0.6612  1
  O  O88  1  0.9926  0.7942  0.2540  1
]