# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42788630
_cell_length_b   11.45168183
_cell_length_c   50.12859044
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.80137282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni48 H144'
_cell_volume   1967.37040274
_cell_formula_units_Z   48
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  0.715721  0.248700  0.311810  1
  Ni  Ni2  1  0.691100  0.482085  0.279819  1
  Ni  Ni3  1  0.209019  0.855173  0.294128  1
  Ni  Ni4  1  0.719952  0.025250  0.295855  1
  Ni  Ni5  1  0.221264  0.420743  0.313890  1
  Ni  Ni6  1  0.202830  0.639584  0.280311  1
  Ni  Ni7  1  0.225825  0.416028  0.364463  1
  Ni  Ni8  1  0.233863  0.637934  0.329048  1
  Ni  Ni9  1  0.717901  0.027679  0.345301  1
  Ni  Ni10  1  0.213666  0.200178  0.347652  1
  Ni  Ni11  1  0.727666  0.591036  0.366851  1
  Ni  Ni12  1  0.714401  0.810415  0.329419  1
  Ni  Ni13  1  0.721032  0.596028  0.418919  1
  Ni  Ni14  1  0.721003  0.810330  0.382091  1
  Ni  Ni15  1  0.220632  0.202504  0.400335  1
  Ni  Ni16  1  0.718773  0.377615  0.403596  1
  Ni  Ni17  1  0.217335  0.771365  0.421190  1
  Ni  Ni18  1  0.215501  0.985742  0.384563  1
  Ni  Ni19  1  0.217248  0.774992  0.473303  1
  Ni  Ni20  1  0.218725  0.988875  0.436791  1
  Ni  Ni21  1  0.718397  0.381392  0.455571  1
  Ni  Ni22  1  0.215659  0.556858  0.457945  1
  Ni  Ni23  1  0.713965  0.950141  0.476027  1
  Ni  Ni24  1  0.715427  0.163916  0.439635  1
  Ni  Ni25  1  0.715124  0.953496  0.528295  1
  Ni  Ni26  1  0.716586  0.167272  0.491903  1
  Ni  Ni27  1  0.214893  0.560554  0.509985  1
  Ni  Ni28  1  0.712154  0.736020  0.512359  1
  Ni  Ni29  1  0.211826  0.128538  0.531139  1
  Ni  Ni30  1  0.213303  0.342421  0.494627  1
  Ni  Ni31  1  0.215050  0.131670  0.583366  1
  Ni  Ni32  1  0.213216  0.346047  0.546739  1
  Ni  Ni33  1  0.711778  0.739797  0.564334  1
  Ni  Ni34  1  0.209919  0.914909  0.567595  1
  Ni  Ni35  1  0.709548  0.307082  0.585839  1
  Ni  Ni36  1  0.709519  0.521384  0.549011  1
  Ni  Ni37  1  0.716151  0.306998  0.638511  1
  Ni  Ni38  1  0.702885  0.526377  0.601079  1
  Ni  Ni39  1  0.216886  0.917234  0.620277  1
  Ni  Ni40  1  0.712650  0.089734  0.622629  1
  Ni  Ni41  1  0.196688  0.479479  0.638882  1
  Ni  Ni42  1  0.204726  0.701384  0.603467  1
  Ni  Ni43  1  0.227721  0.477829  0.687619  1
  Ni  Ni44  1  0.209287  0.696670  0.654040  1
  Ni  Ni45  1  0.710599  0.092162  0.672075  1
  Ni  Ni46  1  0.221532  0.262240  0.673802  1
  Ni  Ni47  1  0.739451  0.635327  0.688110  1
  Ni  Ni48  1  0.714830  0.868713  0.656120  1
  H  H49  1  0.255864  0.000792  0.282652  1
  H  H50  1  0.775000  0.384576  0.301605  1
  H  H51  1  0.745731  0.617590  0.266109  1
  H  H52  1  0.227884  0.771960  0.259271  1
  H  H53  1  0.779307  0.410020  0.250965  1
  H  H54  1  0.432015  0.728681  0.300836  1
  H  H55  1  0.947872  0.939921  0.264022  1
  H  H56  1  0.464235  0.339748  0.282087  1
  H  H57  1  0.983471  0.725101  0.301954  1
  H  H58  1  0.213509  0.261779  0.309131  1
  H  H59  1  0.380900  0.558664  0.249425  1
  H  H60  1  0.702162  0.874421  0.290382  1
  H  H61  1  0.594119  0.064969  0.262807  1
  H  H62  1  0.171502  0.490650  0.280474  1
  H  H63  1  0.493352  0.939968  0.316685  1
  H  H64  1  0.791077  0.173295  0.277792  1
  H  H65  1  0.413104  0.549618  0.301812  1
  H  H66  1  0.936060  0.937783  0.316801  1
  H  H67  1  0.714511  0.183107  0.342355  1
  H  H68  1  0.229054  0.574969  0.362497  1
  H  H69  1  0.216501  0.797321  0.325178  1
  H  H70  1  0.933135  0.117167  0.318094  1
  H  H71  1  0.447044  0.501887  0.339968  1
  H  H72  1  0.932930  0.899065  0.357757  1
  H  H73  1  0.497109  0.119962  0.317456  1
  H  H74  1  0.998091  0.507975  0.339157  1
  H  H75  1  0.500174  0.899589  0.357814  1
  H  H76  1  0.726327  0.432003  0.369677  1
  H  H77  1  0.738196  0.647659  0.331753  1
  H  H78  1  0.217408  0.042387  0.350097  1
  H  H79  1  0.997171  0.327381  0.335880  1
  H  H80  1  0.507277  0.719690  0.354225  1
  H  H81  1  0.998505  0.113436  0.372050  1
  H  H82  1  0.436210  0.326506  0.335624  1
  H  H83  1  0.938900  0.720988  0.354762  1
  H  H84  1  0.434950  0.112140  0.372093  1
  H  H85  1  0.220396  0.360401  0.398562  1
  H  H86  1  0.718373  0.755268  0.416193  1
  H  H87  1  0.716787  0.969754  0.379776  1
  H  H88  1  0.438887  0.288825  0.376342  1
  H  H89  1  0.939271  0.682771  0.394513  1
  H  H90  1  0.435530  0.075510  0.412459  1
  H  H91  1  1.001749  0.290264  0.376333  1
  H  H92  1  0.503465  0.683728  0.394466  1
  H  H93  1  1.000088  0.076615  0.412427  1
  H  H94  1  0.219663  0.612411  0.423807  1
  H  H95  1  0.219934  0.826904  0.386984  1
  H  H96  1  0.719725  0.218782  0.405623  1
  H  H97  1  0.505116  0.504970  0.391283  1
  H  H98  1  0.999993  0.898674  0.408846  1
  H  H99  1  0.499837  0.290939  0.427595  1
  H  H100  1  0.941625  0.504033  0.391286  1
  H  H101  1  0.435565  0.897665  0.408950  1
  H  H102  1  0.936395  0.289684  0.427720  1
  H  H103  1  0.716709  0.540608  0.453020  1
  H  H104  1  0.215108  0.933804  0.470919  1
  H  H105  1  0.216820  0.147123  0.434469  1
  H  H106  1  0.937124  0.468236  0.431297  1
  H  H107  1  0.435107  0.861712  0.449035  1
  H  H108  1  0.934520  0.253939  0.467705  1
  H  H109  1  0.500825  0.469494  0.431162  1
  H  H110  1  0.998877  0.862781  0.448968  1
  H  H111  1  0.497871  0.255084  0.467620  1
  H  H112  1  0.716025  0.791548  0.478331  1
  H  H113  1  0.717567  0.005445  0.441908  1
  H  H114  1  0.217373  0.397791  0.460515  1
  H  H115  1  0.999258  0.684529  0.445554  1
  H  H116  1  0.497819  0.077312  0.463827  1
  H  H117  1  0.997217  0.469994  0.482305  1
  H  H118  1  0.435581  0.683508  0.445652  1
  H  H119  1  0.933969  0.076174  0.463918  1
  H  H120  1  0.433424  0.468897  0.482385  1
  H  H121  1  0.213178  0.719621  0.507414  1
  H  H122  1  0.712984  0.111968  0.526021  1
  H  H123  1  0.714526  0.325864  0.489599  1
  H  H124  1  0.433334  0.647419  0.485625  1
  H  H125  1  0.932732  0.040100  0.504102  1
  H  H126  1  0.431293  0.432884  0.522375  1
  H  H127  1  0.997127  0.648516  0.485544  1
  H  H128  1  0.496582  0.041238  0.504012  1
  H  H129  1  0.994970  0.433905  0.522277  1
  H  H130  1  0.213731  0.970290  0.533461  1
  H  H131  1  0.215443  0.183609  0.497011  1
  H  H132  1  0.713842  0.576804  0.514910  1
  H  H133  1  0.496031  0.863474  0.500225  1
  H  H134  1  0.995444  0.255700  0.518894  1
  H  H135  1  0.493428  0.649176  0.536632  1
  H  H136  1  0.932680  0.862329  0.500310  1
  H  H137  1  0.431674  0.254632  0.518962  1
  H  H138  1  0.929726  0.647919  0.536768  1
  H  H139  1  0.710826  0.898631  0.562307  1
  H  H140  1  0.210617  0.290508  0.580946  1
  H  H141  1  0.210888  0.505002  0.544123  1
  H  H142  1  0.930714  0.826473  0.540335  1
  H  H143  1  0.430558  0.218738  0.559084  1
  H  H144  1  0.925435  0.612442  0.576647  1
  H  H145  1  0.494156  0.827728  0.540210  1
  H  H146  1  0.994986  0.219747  0.558980  1
  H  H147  1  0.488926  0.613380  0.576644  1
  H  H148  1  0.713764  0.147658  0.588154  1
  H  H149  1  0.712178  0.362145  0.551737  1
  H  H150  1  0.210155  0.757012  0.569367  1
  H  H151  1  0.995021  0.041903  0.555471  1
  H  H152  1  0.491280  0.434641  0.573417  1
  H  H153  1  0.991664  0.828588  0.591588  1
  H  H154  1  0.430463  0.040798  0.555502  1
  H  H155  1  0.927086  0.433685  0.573464  1
  H  H156  1  0.428802  0.827149  0.591597  1
  H  H157  1  0.213143  0.075025  0.617832  1
  H  H158  1  0.692355  0.469753  0.636177  1
  H  H159  1  0.704225  0.685410  0.598252  1
  H  H160  1  0.432046  0.003976  0.595880  1
  H  H161  1  0.923274  0.397722  0.613705  1
  H  H162  1  0.433380  0.790032  0.632049  1
  H  H163  1  0.995601  0.005272  0.595837  1
  H  H164  1  0.491652  0.396424  0.613168  1
  H  H165  1  0.994341  0.790907  0.632306  1
  H  H166  1  0.214050  0.320092  0.642752  1
  H  H167  1  0.201497  0.542443  0.605433  1
  H  H168  1  0.716040  0.934305  0.625575  1
  H  H169  1  0.497621  0.218347  0.610173  1
  H  H170  1  0.983507  0.615526  0.627962  1
  H  H171  1  0.497416  0.000245  0.649835  1
  H  H172  1  0.930377  0.217823  0.610116  1
  H  H173  1  0.432460  0.609437  0.628773  1
  H  H174  1  0.933442  -0.002550  0.650474  1
  H  H175  1  0.728389  0.242991  0.677548  1
  H  H176  1  0.049651  0.558748  0.718504  1
  H  H177  1  0.217042  0.855633  0.658798  1
  H  H178  1  0.937199  0.177444  0.651245  1
  H  H179  1  0.259049  0.626762  0.687456  1
  H  H180  1  0.836433  0.052444  0.705122  1
  H  H181  1  0.494491  0.179629  0.651128  1
  H  H182  1  1.017447  0.567794  0.666117  1
  H  H183  1  0.639474  0.944117  0.690138  1
  H  H184  1  0.684820  0.499823  0.701821  1
  H  H185  1  0.655551  0.732837  0.666325  1
  H  H186  1  0.174687  0.116620  0.685278  1
  H  H187  1  0.998536  0.388732  0.667094  1
  H  H188  1  0.651244  0.707392  0.716965  1
  H  H189  1  0.202667  0.345453  0.708659  1
  H  H190  1  0.447080  0.392311  0.665975  1
  H  H191  1  0.966316  0.777665  0.685843  1
  H  H192  1  0.482679  0.177492  0.703908  1
