# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63337749
_cell_length_b   4.87244773
_cell_length_c   47.47746874
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   86.06487778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni44 H132'
_cell_volume   1761.67739744
_cell_formula_units_Z   44
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  0.246188  0.972906  0.292528  1
  Ni  Ni2  1  0.993971  0.674565  0.294960  1
  Ni  Ni3  1  0.305798  0.463855  0.284143  1
  Ni  Ni4  1  0.911411  0.207017  0.309758  1
  Ni  Ni5  1  0.577790  0.425213  0.314483  1
  Ni  Ni6  1  0.210758  0.303117  0.332618  1
  Ni  Ni7  1  0.497785  0.938791  0.325557  1
  Ni  Ni8  1  0.100089  0.801218  0.343715  1
  Ni  Ni9  1  0.776932  0.020938  0.353123  1
  Ni  Ni10  1  0.383495  0.846813  0.374054  1
  Ni  Ni11  1  0.679985  0.534299  0.364083  1
  Ni  Ni12  1  0.283196  0.357797  0.385732  1
  Ni  Ni13  1  0.971274  0.624086  0.392984  1
  Ni  Ni14  1  0.569071  0.430966  0.415191  1
  Ni  Ni15  1  0.865382  0.133118  0.405117  1
  Ni  Ni16  1  0.460829  0.940392  0.426585  1
  Ni  Ni17  1  0.151677  0.215572  0.434651  1
  Ni  Ni18  1  0.748926  0.017899  0.455740  1
  Ni  Ni19  1  0.046236  0.723781  0.446009  1
  Ni  Ni20  1  0.642678  0.527523  0.467495  1
  Ni  Ni21  1  0.332764  0.802867  0.475742  1
  Ni  Ni22  1  0.929993  0.606477  0.496672  1
  Ni  Ni23  1  0.226817  0.311770  0.487329  1
  Ni  Ni24  1  0.824046  0.115380  0.508260  1
  Ni  Ni25  1  0.514131  0.390724  0.516506  1
  Ni  Ni26  1  0.110574  0.194466  0.537993  1
  Ni  Ni27  1  0.407884  0.900348  0.528262  1
  Ni  Ni28  1  1.005133  0.702675  0.549351  1
  Ni  Ni29  1  0.695981  0.977855  0.557417  1
  Ni  Ni30  1  0.291428  0.785129  0.578884  1
  Ni  Ni31  1  0.587739  0.487281  0.568811  1
  Ni  Ni32  1  0.185536  0.294160  0.591017  1
  Ni  Ni33  1  0.873614  0.560450  0.598270  1
  Ni  Ni34  1  0.476825  0.383948  0.619918  1
  Ni  Ni35  1  0.773315  0.071434  0.609948  1
  Ni  Ni36  1  0.379878  0.897309  0.630878  1
  Ni  Ni37  1  0.056721  0.117029  0.640286  1
  Ni  Ni38  1  0.659025  0.979456  0.658445  1
  Ni  Ni39  1  0.946052  0.615130  0.651383  1
  Ni  Ni40  1  0.579020  0.493034  0.669519  1
  Ni  Ni41  1  0.245399  0.711230  0.674243  1
  Ni  Ni42  1  0.851012  0.454392  0.699859  1
  Ni  Ni43  1  0.162839  0.243682  0.689042  1
  Ni  Ni44  1  0.910622  0.945341  0.691473  1
  H  H45  1  0.327190  0.549011  0.248856  1
  H  H46  1  0.125457  0.310334  0.295210  1
  H  H47  1  0.520628  0.511277  0.269697  1
  H  H48  1  0.987292  0.016722  0.274817  1
  H  H49  1  0.450657  0.707766  0.297105  1
  H  H50  1  0.822761  0.761460  0.269208  1
  H  H51  1  0.171620  0.724835  0.270969  1
  H  H52  1  0.808250  0.488950  0.295183  1
  H  H53  1  0.410447  0.053772  0.264680  1
  H  H54  1  0.710423  0.246869  0.280661  1
  H  H55  1  0.236021  0.212763  0.256594  1
  H  H56  1  0.963263  0.539017  0.258858  1
  H  H57  1  0.687229  0.088488  0.313228  1
  H  H58  1  0.287715  0.953122  0.331398  1
  H  H59  1  0.764851  0.343343  0.333395  1
  H  H60  1  0.197914  0.640253  0.309124  1
  H  H61  1  0.597090  0.226140  0.342589  1
  H  H62  1  0.015237  0.492382  0.323397  1
  H  H63  1  0.396333  0.219216  0.304771  1
  H  H64  1  0.987392  0.132883  0.341407  1
  H  H65  1  0.493738  0.628463  0.341846  1
  H  H66  1  0.894953  0.879797  0.321022  1
  H  H67  1  0.672952  0.714800  0.330468  1
  H  H68  1  0.078068  0.987115  0.311911  1
  H  H69  1  0.888569  0.691010  0.358251  1
  H  H70  1  0.480803  0.492764  0.380662  1
  H  H71  1  0.960968  0.937041  0.374829  1
  H  H72  1  0.381003  0.146360  0.355121  1
  H  H73  1  0.787690  0.828376  0.383348  1
  H  H74  1  0.205152  0.075672  0.363564  1
  H  H75  1  0.584585  0.872151  0.358656  1
  H  H76  1  0.181069  0.714072  0.379162  1
  H  H77  1  0.686919  0.237563  0.384268  1
  H  H78  1  0.107361  0.475621  0.363389  1
  H  H79  1  0.862451  0.320474  0.374148  1
  H  H80  1  0.284302  0.565304  0.354679  1
  H  H81  1  0.072857  0.285755  0.398931  1
  H  H82  1  0.662342  0.081774  0.420843  1
  H  H83  1  0.147084  0.525206  0.415700  1
  H  H84  1  0.559532  0.734202  0.395773  1
  H  H85  1  0.971888  0.428684  0.423760  1
  H  H86  1  0.383387  0.649342  0.405413  1
  H  H87  1  0.773635  0.478535  0.399461  1
  H  H88  1  0.361986  0.284867  0.421226  1
  H  H89  1  0.871493  0.830960  0.424404  1
  H  H90  1  0.283177  0.046706  0.404641  1
  H  H91  1  0.046914  0.916812  0.414907  1
  H  H92  1  0.460890  0.136973  0.396303  1
  H  H93  1  0.251597  0.871222  0.440438  1
  H  H94  1  0.843010  0.670535  0.461457  1
  H  H95  1  0.328290  0.111295  0.457019  1
  H  H96  1  0.743415  0.322170  0.436733  1
  H  H97  1  0.151742  0.018583  0.465150  1
  H  H98  1  0.566585  0.235469  0.446018  1
  H  H99  1  0.952709  0.071119  0.440154  1
  H  H100  1  0.542610  0.871627  0.461783  1
  H  H101  1  0.052283  0.420476  0.465446  1
  H  H102  1  0.466229  0.631392  0.445447  1
  H  H103  1  0.227933  0.506932  0.456222  1
  H  H104  1  0.642526  0.724106  0.436849  1
  H  H105  1  0.432558  0.458846  0.481395  1
  H  H106  1  0.023865  0.258536  0.502627  1
  H  H107  1  0.509699  0.699545  0.497805  1
  H  H108  1  0.923576  0.910235  0.477350  1
  H  H109  1  0.332864  0.606690  0.506236  1
  H  H110  1  0.747795  0.823104  0.486759  1
  H  H111  1  0.132945  0.659711  0.481374  1
  H  H112  1  0.724252  0.459401  0.502606  1
  H  H113  1  0.233234  0.008012  0.506651  1
  H  H114  1  0.647111  0.218702  0.486196  1
  H  H115  1  0.409015  0.095143  0.497242  1
  H  H116  1  0.823946  0.311557  0.477766  1
  H  H117  1  0.614200  0.046620  0.522219  1
  H  H118  1  0.204101  0.847128  0.543847  1
  H  H119  1  0.690581  0.286854  0.538554  1
  H  H120  1  0.104527  0.497771  0.518555  1
  H  H121  1  0.514284  0.194141  0.547152  1
  H  H122  1  0.928877  0.411315  0.527779  1
  H  H123  1  0.313800  0.247712  0.522545  1
  H  H124  1  0.905213  0.047025  0.543564  1
  H  H125  1  0.413394  0.596077  0.547269  1
  H  H126  1  0.828519  0.806952  0.526982  1
  H  H127  1  0.590225  0.682778  0.537983  1
  H  H128  1  1.005068  0.899664  0.518851  1
  H  H129  1  0.794824  0.633380  0.562775  1
  H  H130  1  0.383175  0.439712  0.584541  1
  H  H131  1  0.873633  0.871541  0.579360  1
  H  H132  1  0.285317  0.087287  0.559598  1
  H  H133  1  0.695920  0.781274  0.587698  1
  H  H134  1  0.109895  0.001435  0.569095  1
  H  H135  1  0.494468  0.836473  0.563159  1
  H  H136  1  0.083953  0.632492  0.585070  1
  H  H137  1  0.597278  0.184045  0.588229  1
  H  H138  1  0.009726  0.393041  0.568301  1
  H  H139  1  0.773423  0.268905  0.578588  1
  H  H140  1  0.184921  0.489563  0.560241  1
  H  H141  1  0.975741  0.204175  0.604840  1
  H  H142  1  0.572225  0.046095  0.625345  1
  H  H143  1  0.049449  0.442626  0.620613  1
  H  H144  1  0.469891  0.680684  0.599734  1
  H  H145  1  0.872508  0.352943  0.629322  1
  H  H146  1  0.294359  0.597773  0.609854  1
  H  H147  1  0.676007  0.425483  0.603340  1
  H  H148  1  0.268241  0.227237  0.625750  1
  H  H149  1  0.775807  0.771887  0.628880  1
  H  H150  1  0.195842  0.981206  0.609173  1
  H  H151  1  0.951658  0.842575  0.620437  1
  H  H152  1  0.369120  0.089871  0.600653  1
  H  H153  1  0.169418  0.785364  0.642594  1
  H  H154  1  0.760477  0.699031  0.679230  1
  H  H155  1  0.261857  0.038449  0.662979  1
  H  H156  1  0.663072  0.289784  0.642156  1
  H  H157  1  0.078742  0.931132  0.672091  1
  H  H158  1  0.483858  0.203447  0.653534  1
  H  H159  1  0.869095  0.965124  0.652603  1
  H  H160  1  0.469581  0.829759  0.670774  1
  H  H161  1  0.958896  0.277994  0.674878  1
  H  H162  1  0.391959  0.574904  0.650607  1
  H  H163  1  0.141573  0.425865  0.660604  1
  H  H164  1  0.559720  0.692106  0.641413  1
  H  H165  1  0.348560  0.429297  0.688818  1
  H  H166  1  0.985190  0.193412  0.713033  1
  H  H167  1  0.446387  0.671378  0.703340  1
  H  H168  1  0.746363  0.864475  0.719322  1
  H  H169  1  0.193547  0.379230  0.725144  1
  H  H170  1  0.920789  0.705484  0.727407  1
  H  H171  1  0.031353  0.607913  0.688792  1
  H  H172  1  0.829620  0.369236  0.735145  1
  H  H173  1  0.169518  0.901525  0.709185  1
  H  H174  1  0.636182  0.406970  0.714304  1
  H  H175  1  0.334049  0.156786  0.714794  1
  H  H176  1  0.706153  0.210481  0.686897  1
