# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97659511
_cell_length_b   10.61363845
_cell_length_c   48.69982534
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni36 H108'
_cell_volume   1538.5494404
_cell_formula_units_Z   36
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  Ni1  1  0.761990  0.105110  0.332047  1
  Ni  Ni2  1  0.761990  0.332974  0.350954  1
  Ni  Ni3  1  0.761990  0.683685  0.332028  1
  Ni  Ni4  1  0.261990  0.884256  0.333637  1
  Ni  Ni5  1  0.261990  0.270293  0.310557  1
  Ni  Ni6  1  0.261990  0.529595  0.359243  1
  Ni  Ni7  1  0.761990  0.964391  0.373759  1
  Ni  Ni8  1  0.761990  0.259203  0.420516  1
  Ni  Ni9  1  0.761990  0.617561  0.398908  1
  Ni  Ni10  1  0.261990  0.818314  0.405460  1
  Ni  Ni11  1  0.261990  0.171889  0.378568  1
  Ni  Ni12  1  0.261990  0.460236  0.428239  1
  Ni  Ni13  1  0.761990  0.908454  0.446010  1
  Ni  Ni14  1  0.761990  0.204124  0.491796  1
  Ni  Ni15  1  0.761990  0.554986  0.468107  1
  Ni  Ni16  1  0.261990  0.755492  0.475751  1
  Ni  Ni17  1  0.261990  0.110505  0.452035  1
  Ni  Ni18  1  0.261990  0.404756  0.498823  1
  Ni  Ni19  1  0.761990  0.852477  0.515248  1
  Ni  Ni20  1  0.761990  0.146728  0.562036  1
  Ni  Ni21  1  0.761990  0.501742  0.538321  1
  Ni  Ni22  1  0.261990  0.702247  0.545964  1
  Ni  Ni23  1  0.261990  0.053109  0.522275  1
  Ni  Ni24  1  0.261990  0.348780  0.568062  1
  Ni  Ni25  1  0.761990  0.796998  0.585833  1
  Ni  Ni26  1  0.761990  0.085345  0.635504  1
  Ni  Ni27  1  0.761990  0.438919  0.608612  1
  Ni  Ni28  1  0.261990  0.639673  0.615164  1
  Ni  Ni29  1  0.261990  -0.001970  0.593556  1
  Ni  Ni30  1  0.261990  0.292842  0.640313  1
  Ni  Ni31  1  0.761990  0.727639  0.654828  1
  Ni  Ni32  1  0.761990  -0.013059  0.703515  1
  Ni  Ni33  1  0.761990  0.372978  0.680435  1
  Ni  Ni34  1  0.261990  0.573549  0.682043  1
  Ni  Ni35  1  0.261990  0.924260  0.663117  1
  Ni  Ni36  1  0.261990  0.152124  0.682025  1
  H  H37  1  0.261990  0.929828  0.295395  1
  H  H38  1  0.261990  0.215533  0.341362  1
  H  H39  1  0.261990  0.593694  0.323624  1
  H  H40  1  0.261990  0.028774  0.351755  1
  H  H41  1  0.261990  0.388968  0.332882  1
  H  H42  1  0.261990  0.742042  0.307492  1
  H  H43  1  0.261990  0.119734  0.307465  1
  H  H44  1  0.261990  0.336549  0.279772  1
  H  H45  1  0.261990  0.711739  0.341988  1
  H  H46  1  0.761990  0.957351  0.330990  1
  H  H47  1  0.761990  0.340070  0.310007  1
  H  H48  1  0.761990  0.620938  0.362977  1
  H  H49  1  0.761990  0.831531  0.345397  1
  H  H50  1  0.761990  0.185054  0.298234  1
  H  H51  1  0.761990  0.615236  0.298007  1
  H  H52  1  0.761990  0.826498  0.308795  1
  H  H53  1  0.761990  0.150191  0.363071  1
  H  H54  1  0.761990  0.514217  0.339978  1
  H  H55  1  0.261990  0.879055  0.369914  1
  H  H56  1  0.261990  0.168521  0.417182  1
  H  H57  1  0.261990  0.523137  0.395286  1
  H  H58  1  0.261990  0.958911  0.431189  1
  H  H59  1  0.261990  0.308194  0.406770  1
  H  H60  1  0.261990  0.667765  0.384637  1
  H  H61  1  0.261990  -0.006527  0.389382  1
  H  H62  1  0.261990  0.353612  0.365732  1
  H  H63  1  0.261990  0.639820  0.415371  1
  H  H64  1  0.761990  0.909494  0.409267  1
  H  H65  1  0.761990  0.267582  0.384330  1
  H  H66  1  0.761990  0.553053  0.432259  1
  H  H67  1  0.761990  0.769631  0.419881  1
  H  H68  1  0.761990  0.117724  0.394493  1
  H  H69  1  0.761990  0.477783  0.371673  1
  H  H70  1  0.761990  0.794214  0.389144  1
  H  H71  1  0.761990  0.085360  0.435319  1
  H  H72  1  0.761990  0.438031  0.411817  1
  H  H73  1  0.261990  0.817277  0.441928  1
  H  H74  1  0.261990  0.112073  0.488200  1
  H  H75  1  0.261990  0.461835  0.464585  1
  H  H76  1  0.261990  0.899766  0.501203  1
  H  H77  1  0.261990  0.252867  0.477569  1
  H  H78  1  0.261990  0.602802  0.454170  1
  H  H79  1  0.261990  0.933381  0.461906  1
  H  H80  1  0.261990  0.282889  0.437169  1
  H  H81  1  0.261990  0.578947  0.484763  1
  H  H82  1  0.761990  0.848684  0.479371  1
  H  H83  1  0.761990  0.202284  0.454815  1
  H  H84  1  0.761990  0.497884  0.502042  1
  H  H85  1  0.761990  0.707126  0.489644  1
  H  H86  1  0.761990  0.062721  0.466084  1
  H  H87  1  0.761990  0.410806  0.442163  1
  H  H88  1  0.761990  0.732732  0.459084  1
  H  H89  1  0.761990  0.029086  0.505763  1
  H  H90  1  0.761990  0.380108  0.482136  1
  H  H91  1  0.261990  0.759350  0.512029  1
  H  H92  1  0.261990  0.054950  0.559256  1
  H  H93  1  0.261990  0.408549  0.534700  1
  H  H94  1  0.261990  0.846427  0.571909  1
  H  H95  1  0.261990  0.194512  0.547987  1
  H  H96  1  0.261990  0.550108  0.524428  1
  H  H97  1  0.261990  0.877125  0.531936  1
  H  H98  1  0.261990  0.228148  0.508308  1
  H  H99  1  0.261990  0.524501  0.554987  1
  H  H100  1  0.761990  0.795398  0.549486  1
  H  H101  1  0.761990  0.145161  0.525871  1
  H  H102  1  0.761990  0.439956  0.572143  1
  H  H103  1  0.761990  0.654432  0.559902  1
  H  H104  1  0.761990  0.004367  0.536502  1
  H  H105  1  0.761990  0.357467  0.512869  1
  H  H106  1  0.761990  0.678287  0.529308  1
  H  H107  1  0.761990  0.974345  0.576902  1
  H  H108  1  0.761990  0.323853  0.552165  1
  H  H109  1  0.261990  0.704180  0.581813  1
  H  H110  1  0.261990  -0.010349  0.629741  1
  H  H111  1  0.261990  0.347739  0.604805  1
  H  H112  1  0.261990  0.779451  0.642399  1
  H  H113  1  0.261990  0.139509  0.619578  1
  H  H114  1  0.261990  0.487602  0.594190  1
  H  H115  1  0.261990  0.819202  0.602254  1
  H  H116  1  0.261990  0.171874  0.578752  1
  H  H117  1  0.261990  0.463019  0.624927  1
  H  H118  1  0.761990  0.734096  0.618785  1
  H  H119  1  0.761990  0.088712  0.596889  1
  H  H120  1  0.761990  0.378179  0.644157  1
  H  H121  1  0.761990  0.589469  0.629434  1
  H  H122  1  0.761990  0.949039  0.607301  1
  H  H123  1  0.761990  0.298323  0.582882  1
  H  H124  1  0.761990  0.617413  0.598701  1
  H  H125  1  0.761990  0.903622  0.648340  1
  H  H126  1  0.761990  0.263760  0.624690  1
  H  H127  1  0.261990  0.636296  0.651095  1
  H  H128  1  0.261990  0.917163  0.704065  1
  H  H129  1  0.261990  0.299882  0.683082  1
  H  H130  1  0.261990  0.641998  0.716064  1
  H  H131  1  0.261990  0.072180  0.715837  1
  H  H132  1  0.261990  0.425703  0.668674  1
  H  H133  1  0.261990  0.743017  0.674094  1
  H  H134  1  0.261990  0.107042  0.651000  1
  H  H135  1  0.261990  0.430735  0.705276  1
  H  H136  1  0.761990  0.663539  0.690447  1
  H  H137  1  0.761990  0.041701  0.672709  1
  H  H138  1  0.761990  0.327405  0.718676  1
  H  H139  1  0.761990  0.515192  0.706579  1
  H  H140  1  0.761990  0.868265  0.681189  1
  H  H141  1  0.761990  0.228460  0.662316  1
  H  H142  1  0.761990  0.545494  0.672083  1
  H  H143  1  0.761990  0.920685  0.734299  1
  H  H144  1  0.761990  0.137500  0.706606  1
