# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81797726
_cell_length_b   9.71205160
_cell_length_c   45.46613694
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.69584479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni42 H126'
_cell_volume   1661.82023031
_cell_formula_units_Z   42
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  0.795922  0.779550  0.303295  1
  Ni  Ni2  1  0.584687  0.194225  0.341185  1
  Ni  Ni3  1  0.689721  0.496176  0.322313  1
  Ni  Ni4  1  0.250793  0.672213  0.330502  1
  Ni  Ni5  1  0.371259  0.959609  0.310463  1
  Ni  Ni6  1  0.143659  0.374976  0.350474  1
  Ni  Ni7  1  0.472869  0.892252  0.361362  1
  Ni  Ni8  1  0.230823  0.289782  0.403050  1
  Ni  Ni9  1  0.353590  0.589966  0.382772  1
  Ni  Ni10  1  0.919528  0.773159  0.391627  1
  Ni  Ni11  1  0.037394  0.073197  0.368567  1
  Ni  Ni12  1  0.799233  0.472443  0.413450  1
  Ni  Ni13  1  0.102671  0.994661  0.424863  1
  Ni  Ni14  1  0.847192  0.396595  0.469073  1
  Ni  Ni15  1  -0.027399  0.695973  0.447495  1
  Ni  Ni16  1  0.545714  0.878222  0.456801  1
  Ni  Ni17  1  0.676281  0.175706  0.434789  1
  Ni  Ni18  1  0.418424  0.578959  0.478709  1
  Ni  Ni19  1  0.721757  0.097901  0.490566  1
  Ni  Ni20  1  0.468625  0.500407  0.534064  1
  Ni  Ni21  1  0.594861  0.799265  0.512393  1
  Ni  Ni22  1  0.167206  0.980827  0.521926  1
  Ni  Ni23  1  0.293442  0.279685  0.500256  1
  Ni  Ni24  1  0.040309  0.682191  0.543753  1
  Ni  Ni25  1  0.343643  0.201133  0.555610  1
  Ni  Ni26  1  0.085786  0.604386  0.599531  1
  Ni  Ni27  1  0.216352  0.901870  0.577519  1
  Ni  Ni28  1  0.789465  0.084119  0.586824  1
  Ni  Ni29  1  0.914875  0.383497  0.565247  1
  Ni  Ni30  1  0.659396  0.785431  0.609456  1
  Ni  Ni31  1  0.962834  0.307649  0.620870  1
  Ni  Ni32  1  0.724673  0.706895  0.665753  1
  Ni  Ni33  1  0.842538  1.006933  0.642693  1
  Ni  Ni34  1  0.408477  0.190126  0.651547  1
  Ni  Ni35  1  0.531244  0.490310  0.631270  1
  Ni  Ni36  1  0.289198  0.887840  0.672958  1
  Ni  Ni37  1  0.618407  0.405117  0.683845  1
  Ni  Ni38  1  0.390808  0.820484  0.723857  1
  Ni  Ni39  1  0.511274  0.107879  0.703818  1
  Ni  Ni40  1  0.072346  0.283916  0.712007  1
  Ni  Ni41  1  0.177380  0.585867  0.693135  1
  Ni  Ni42  1  0.966145  1.000542  0.731025  1
  H  H43  1  0.537451  0.626544  0.303927  1
  H  H44  1  0.670862  0.916608  0.279242  1
  H  H45  1  0.438167  0.335274  0.324111  1
  H  H46  1  0.927455  0.626245  0.303843  1
  H  H47  1  0.684977  0.032042  0.333805  1
  H  H48  1  0.813521  0.338591  0.325559  1
  H  H49  1  0.822603  0.758835  0.266187  1
  H  H50  1  0.271147  0.048096  0.337508  1
  H  H51  1  0.663762  0.438072  0.285584  1
  H  H52  1  0.276885  0.794074  0.295749  1
  H  H53  1  0.079547  0.201068  0.335766  1
  H  H54  1  0.178859  0.484923  0.316896  1
  H  H55  1  0.113186  0.836022  0.326272  1
  H  H56  1  0.216365  0.036092  0.281016  1
  H  H57  1  0.005809  0.532986  0.348314  1
  H  H58  1  0.557938  0.839590  0.326409  1
  H  H59  1  0.577374  0.137858  0.297669  1
  H  H60  1  0.441443  0.534547  0.347685  1
  H  H61  1  0.430754  0.769607  0.389753  1
  H  H62  1  0.549025  0.068899  0.365830  1
  H  H63  1  0.306530  0.466468  0.410784  1
  H  H64  1  0.577523  0.720477  0.359953  1
  H  H65  1  0.338089  0.126518  0.403631  1
  H  H66  1  0.461903  0.422210  0.381204  1
  H  H67  1  0.151675  0.725270  0.363513  1
  H  H68  1  0.930947  0.127723  0.404910  1
  H  H69  1  0.030049  0.424016  0.384163  1
  H  H70  1  -0.026563  0.896985  0.363371  1
  H  H71  1  0.726847  0.293242  0.406629  1
  H  H72  1  0.852546  0.594890  0.386048  1
  H  H73  1  0.802938  0.940366  0.390856  1
  H  H74  1  0.913573  0.235101  0.368149  1
  H  H75  1  0.681543  0.639231  0.413182  1
  H  H76  1  0.217361  0.942690  0.389988  1
  H  H77  1  0.337300  0.245429  0.366990  1
  H  H78  1  0.095565  0.638454  0.413114  1
  H  H79  1  0.051248  0.874556  0.453996  1
  H  H80  1  0.179869  0.170730  0.432272  1
  H  H81  1  0.923018  0.574980  0.475932  1
  H  H82  1  0.209118  0.828610  0.425988  1
  H  H83  1  0.960725  0.230874  0.469533  1
  H  H84  1  0.084999  0.529283  0.448022  1
  H  H85  1  0.803818  0.829927  0.427186  1
  H  H86  1  0.552514  0.232212  0.470369  1
  H  H87  1  0.676805  0.530343  0.449026  1
  H  H88  1  0.599252  0.997470  0.428034  1
  H  H89  1  0.344027  0.400695  0.471681  1
  H  H90  1  0.470875  0.699997  0.450096  1
  H  H91  1  0.435526  0.043736  0.455837  1
  H  H92  1  0.560899  0.340850  0.434291  1
  H  H93  1  0.306246  0.744942  0.477888  1
  H  H94  1  0.843654  0.042143  0.455125  1
  H  H95  1  -0.028736  0.339448  0.433925  1
  H  H96  1  0.715167  0.743692  0.477110  1
  H  H97  1  0.670698  0.977180  0.519217  1
  H  H98  1  0.796847  0.275699  0.497504  1
  H  H99  1  0.544235  0.678471  0.541090  1
  H  H100  1  0.833192  0.932233  0.491203  1
  H  H101  1  0.581596  0.334664  0.534660  1
  H  H102  1  0.706391  0.633507  0.513032  1
  H  H103  1  0.425087  0.933829  0.492092  1
  H  H104  1  0.172903  0.335760  0.535547  1
  H  H105  1  0.298183  0.634723  0.513980  1
  H  H106  1  0.217832  0.101621  0.493230  1
  H  H107  1  0.965220  0.504394  0.536816  1
  H  H108  1  0.091369  0.802913  0.515103  1
  H  H109  1  0.055675  0.146585  0.521288  1
  H  H110  1  0.180471  0.445428  0.499660  1
  H  H111  1  0.928875  0.847859  0.543117  1
  H  H112  1  0.463884  0.145369  0.520340  1
  H  H113  1  0.589164  0.444333  0.498773  1
  H  H114  1  0.336980  0.846263  0.542228  1
  H  H115  1  0.291192  0.080095  0.584224  1
  H  H116  1  0.418039  0.379397  0.562639  1
  H  H117  1  0.162815  0.782623  0.606286  1
  H  H118  1  0.455821  0.035150  0.556432  1
  H  H119  1  0.201167  0.439242  0.600029  1
  H  H120  1  0.326540  0.736357  0.578482  1
  H  H121  1  0.046900  0.036400  0.557210  1
  H  H122  1  0.790803  0.440644  0.600395  1
  H  H123  1  0.918413  0.737950  0.579195  1
  H  H124  1  0.839049  0.205113  0.558388  1
  H  H125  1  0.582197  0.609362  0.602048  1
  H  H126  1  0.710819  0.905536  0.580324  1
  H  H127  1  0.677068  0.250809  0.586297  1
  H  H128  1  0.801342  0.549218  0.564787  1
  H  H129  1  0.552949  0.951482  0.608332  1
  H  H130  1  0.085262  0.249749  0.585294  1
  H  H131  1  0.209553  0.547881  0.563950  1
  H  H132  1  0.958249  0.950166  0.607134  1
  H  H133  1  0.909521  0.185202  0.648272  1
  H  H134  1  0.035219  0.486850  0.627691  1
  H  H135  1  0.788629  0.883107  0.670949  1
  H  H136  1  0.080524  0.140861  0.621138  1
  H  H137  1  0.848493  0.544992  0.666171  1
  H  H138  1  0.959129  0.839726  0.643464  1
  H  H139  1  0.666501  0.141638  0.621206  1
  H  H140  1  0.424767  0.534663  0.667329  1
  H  H141  1  0.544705  0.837402  0.644332  1
  H  H142  1  0.455537  0.313625  0.623536  1
  H  H143  1  0.213042  0.711193  0.668490  1
  H  H144  1  0.331313  0.010485  0.644567  1
  H  H145  1  0.300164  0.357882  0.653116  1
  H  H146  1  0.423978  0.653575  0.630689  1
  H  H147  1  0.184544  0.059616  0.674367  1
  H  H148  1  0.732018  0.356076  0.650157  1
  H  H149  1  0.831120  0.652370  0.629410  1
  H  H150  1  0.610392  0.054823  0.670806  1
  H  H151  1  0.583208  0.295169  0.717423  1
  H  H152  1  0.682520  0.579025  0.698554  1
  H  H153  1  0.485182  0.986018  0.738570  1
  H  H154  1  0.756258  0.247106  0.686006  1
  H  H155  1  0.545702  0.744001  0.753304  1
  H  H156  1  0.648880  0.944070  0.708047  1
  H  H157  1  0.320624  0.245545  0.686635  1
  H  H158  1  0.184692  0.642234  0.736651  1
  H  H159  1  0.204129  0.940503  0.707911  1
  H  H160  1  0.323900  0.444818  0.710209  1
  H  H161  1  0.091205  0.863485  0.755077  1
  H  H162  1  0.224616  0.153548  0.730393  1
  H  H163  1  0.948546  0.441501  0.708761  1
  H  H164  1  0.077090  0.748050  0.700514  1
  H  H165  1  0.834611  0.153847  0.730476  1
  H  H166  1  0.098305  0.342020  0.748736  1
  H  H167  1  0.490920  0.731996  0.696812  1
  H  H168  1  0.939464  0.021257  0.768133  1
