# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73829690
_cell_length_b   6.70011621
_cell_length_c   46.10822512
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.45570637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni36 H108'
_cell_volume   1463.27260252
_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  0.729361  0.243377  0.311050  1
  Ni  Ni2  1  0.637310  0.620742  0.321330  1
  Ni  Ni3  1  0.226137  0.382641  0.310943  1
  Ni  Ni4  1  0.147282  0.006764  0.321758  1
  Ni  Ni5  1  0.357724  0.236285  0.362278  1
  Ni  Ni6  1  0.154165  0.683742  0.345507  1
  Ni  Ni7  1  0.854656  0.393246  0.362045  1
  Ni  Ni8  1  0.660734  0.942829  0.345308  1
  Ni  Ni9  1  0.967190  0.227666  0.413746  1
  Ni  Ni10  1  0.719167  0.722942  0.390928  1
  Ni  Ni11  1  0.461170  0.407051  0.413227  1
  Ni  Ni12  1  0.216743  0.907108  0.390711  1
  Ni  Ni13  1  0.560971  0.232323  0.463672  1
  Ni  Ni14  1  0.301442  0.730764  0.441357  1
  Ni  Ni15  1  0.053954  0.413615  0.463144  1
  Ni  Ni16  1  0.795886  0.909056  0.440882  1
  Ni  Ni17  1  0.149486  0.239930  0.513559  1
  Ni  Ni18  1  0.890239  0.736959  0.491511  1
  Ni  Ni19  1  0.642343  0.419895  0.512885  1
  Ni  Ni20  1  0.383096  0.916924  0.490836  1
  Ni  Ni21  1  0.736695  0.247798  0.563513  1
  Ni  Ni22  1  0.478628  0.743239  0.541251  1
  Ni  Ni23  1  0.231139  0.426091  0.563039  1
  Ni  Ni24  1  0.971610  0.924532  0.540724  1
  Ni  Ni25  1  0.315839  0.249747  0.613684  1
  Ni  Ni26  1  0.071412  0.749803  0.591169  1
  Ni  Ni27  1  0.813415  0.433913  0.613467  1
  Ni  Ni28  1  0.565391  0.929188  0.590650  1
  Ni  Ni29  1  0.871848  0.214025  0.659087  1
  Ni  Ni30  1  0.677925  0.763608  0.642351  1
  Ni  Ni31  1  0.378417  0.473112  0.658888  1
  Ni  Ni32  1  0.174857  0.920569  0.642117  1
  Ni  Ni33  1  0.385300  0.150090  0.682637  1
  Ni  Ni34  1  0.306445  0.774214  0.693452  1
  Ni  Ni35  1  0.895272  0.536112  0.683066  1
  Ni  Ni36  1  0.803220  0.913477  0.693345  1
  H  H37  1  0.240958  0.321808  0.271676  1
  H  H38  1  0.400663  0.821591  0.321618  1
  H  H39  1  0.061727  0.187919  0.296751  1
  H  H40  1  0.304450  0.615808  0.310160  1
  H  H41  1  0.189713  0.936779  0.283017  1
  H  H42  1  0.157471  0.539861  0.276615  1
  H  H43  1  0.743097  0.305487  0.271664  1
  H  H44  1  0.901045  0.804548  0.321814  1
  H  H45  1  0.669116  0.692697  0.282924  1
  H  H46  1  0.669774  0.087986  0.276520  1
  H  H47  1  0.555569  0.439023  0.296581  1
  H  H48  1  0.816995  0.009001  0.309723  1
  H  H49  1  0.540686  0.395970  0.334177  1
  H  H50  1  0.978299  0.886714  0.361131  1
  H  H51  1  0.691815  0.188270  0.348045  1
  H  H52  1  0.033582  0.655452  0.379153  1
  H  H53  1  0.426142  0.144880  0.320970  1
  H  H54  1  0.788315  0.667325  0.353551  1
  H  H55  1  0.045022  0.232458  0.334393  1
  H  H56  1  0.478570  0.742131  0.360638  1
  H  H57  1  0.917931  0.479186  0.320676  1
  H  H58  1  0.289243  0.959959  0.353963  1
  H  H59  1  0.189747  0.439345  0.347955  1
  H  H60  1  0.534048  0.973089  0.379129  1
  H  H61  1  0.151685  0.367999  0.388508  1
  H  H62  1  0.507936  0.864281  0.415388  1
  H  H63  1  0.302271  0.173439  0.400167  1
  H  H64  1  0.621375  0.662139  0.426639  1
  H  H65  1  0.046238  0.153838  0.380078  1
  H  H66  1  0.373455  0.671379  0.405234  1
  H  H67  1  0.654105  0.264363  0.388384  1
  H  H68  1  0.009884  0.770009  0.415542  1
  H  H69  1  0.544344  0.478978  0.379949  1
  H  H70  1  0.872690  0.963630  0.405286  1
  H  H71  1  0.800040  0.458799  0.400197  1
  H  H72  1  0.120527  0.973275  0.426633  1
  H  H73  1  0.756141  0.371057  0.438143  1
  H  H74  1  0.093162  0.874183  0.466144  1
  H  H75  1  0.895493  0.175509  0.449731  1
  H  H76  1  0.207733  0.668338  0.476126  1
  H  H77  1  0.648302  0.161062  0.428787  1
  H  H78  1  0.961894  0.676607  0.454839  1
  H  H79  1  0.258914  0.269310  0.438289  1
  H  H80  1  0.595857  0.772253  0.466312  1
  H  H81  1  0.146858  0.478953  0.428929  1
  H  H82  1  0.460870  0.968999  0.454735  1
  H  H83  1  0.394716  0.465873  0.449641  1
  H  H84  1  0.706625  0.979109  0.476017  1
  H  H85  1  0.347597  0.378021  0.488019  1
  H  H86  1  0.682212  0.881413  0.516181  1
  H  H87  1  0.484323  0.181114  0.499584  1
  H  H88  1  0.795625  0.673465  0.525991  1
  H  H89  1  0.238125  0.169531  0.478487  1
  H  H90  1  0.549516  0.683501  0.504865  1
  H  H91  1  0.850370  0.275441  0.488214  1
  H  H92  1  0.184985  0.778833  0.516376  1
  H  H93  1  0.736956  0.483389  0.478404  1
  H  H94  1  0.048259  0.975740  0.504811  1
  H  H95  1  0.983066  0.473354  0.499530  1
  H  H96  1  0.294457  0.987324  0.525908  1
  H  H97  1  0.936725  0.384601  0.538084  1
  H  H98  1  0.273668  0.887544  0.566107  1
  H  H99  1  0.071711  0.187855  0.549660  1
  H  H100  1  0.385723  0.677901  0.575467  1
  H  H101  1  0.825957  0.177745  0.528379  1
  H  H102  1  0.137865  0.690982  0.554754  1
  H  H103  1  0.439419  0.282671  0.538251  1
  H  H104  1  0.776440  0.785797  0.566253  1
  H  H105  1  0.324849  0.488516  0.528269  1
  H  H106  1  0.637089  0.981345  0.554664  1
  H  H107  1  0.570687  0.480248  0.549556  1
  H  H108  1  0.884280  0.995792  0.575608  1
  H  H109  1  0.522697  0.386845  0.588854  1
  H  H110  1  0.878477  0.892491  0.616011  1
  H  H111  1  0.659892  0.193224  0.599109  1
  H  H112  1  0.988238  0.677876  0.624447  1
  H  H113  1  0.412055  0.183579  0.577763  1
  H  H114  1  0.732541  0.698055  0.604198  1
  H  H115  1  0.024646  0.292573  0.589007  1
  H  H116  1  0.380897  0.788855  0.615887  1
  H  H117  1  0.911206  0.494715  0.577757  1
  H  H118  1  0.230310  0.983415  0.604228  1
  H  H119  1  0.159127  0.485475  0.599161  1
  H  H120  1  0.486343  0.003016  0.624317  1
  H  H121  1  0.054012  0.414723  0.643758  1
  H  H122  1  0.487560  0.924397  0.670002  1
  H  H123  1  0.243339  0.196896  0.650432  1
  H  H124  1  0.614651  0.677668  0.683719  1
  H  H125  1  -0.001466  0.183765  0.625266  1
  H  H126  1  0.342834  0.717510  0.656440  1
  H  H127  1  0.554283  0.270140  0.643265  1
  H  H128  1  0.991896  0.760884  0.670218  1
  H  H129  1  0.499000  0.501402  0.625242  1
  H  H130  1  0.840767  0.968584  0.656350  1
  H  H131  1  0.744266  0.489529  0.650845  1
  H  H132  1  0.106440  0.011974  0.683425  1
  H  H133  1  0.631537  0.352306  0.682582  1
  H  H134  1  0.789485  0.851367  0.732731  1
  H  H135  1  0.862808  0.068869  0.727875  1
  H  H136  1  0.863465  0.464157  0.721471  1
  H  H137  1  0.715587  0.147853  0.694673  1
  H  H138  1  0.977013  0.717831  0.707814  1
  H  H139  1  0.131919  0.335263  0.682777  1
  H  H140  1  0.291623  0.835046  0.732719  1
  H  H141  1  0.228132  0.541046  0.694235  1
  H  H142  1  0.470854  0.968935  0.707644  1
  H  H143  1  0.375111  0.616993  0.727781  1
  H  H144  1  0.342869  0.220075  0.721378  1
