# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62453947
_cell_length_b   7.67331318
_cell_length_c   49.98451837
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   62.94243423
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni64 H192'
_cell_volume   2604.29593885
_cell_formula_units_Z   64
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  0.538534  0.640890  0.325023  1
  Ni  Ni2  1  0.081797  0.759331  0.293445  1
  Ni  Ni3  1  0.538534  0.140890  0.325023  1
  Ni  Ni4  1  0.081797  0.259331  0.293445  1
  Ni  Ni5  1  0.375322  0.957576  0.300747  1
  Ni  Ni6  1  0.758317  0.789760  0.307394  1
  Ni  Ni7  1  0.375322  0.457576  0.300747  1
  Ni  Ni8  1  0.758317  0.289760  0.307394  1
  Ni  Ni9  1  0.332115  0.752552  0.377294  1
  Ni  Ni10  1  0.947604  0.748709  0.349430  1
  Ni  Ni11  1  0.332115  0.252552  0.377294  1
  Ni  Ni12  1  0.947604  0.248709  0.349430  1
  Ni  Ni13  1  0.156274  0.906833  0.331788  1
  Ni  Ni14  1  0.561290  0.889821  0.359237  1
  Ni  Ni15  1  0.156274  0.406833  0.331788  1
  Ni  Ni16  1  0.561290  0.389821  0.359237  1
  Ni  Ni17  1  0.135723  0.846994  0.432930  1
  Ni  Ni18  1  0.741175  0.842518  0.405697  1
  Ni  Ni19  1  0.135723  0.346994  0.432930  1
  Ni  Ni20  1  0.741175  0.342518  0.405697  1
  Ni  Ni21  1  0.961722  0.992633  0.386082  1
  Ni  Ni22  1  0.357142  0.994346  0.413720  1
  Ni  Ni23  1  0.961722  0.492633  0.386082  1
  Ni  Ni24  1  0.357142  0.494346  0.413720  1
  Ni  Ni25  1  0.938939  0.939083  0.488097  1
  Ni  Ni26  1  0.542955  0.932645  0.460646  1
  Ni  Ni27  1  0.938939  0.439083  0.488097  1
  Ni  Ni28  1  0.542955  0.432645  0.460646  1
  Ni  Ni29  1  0.764486  0.082341  0.441549  1
  Ni  Ni30  1  0.160257  0.088093  0.468952  1
  Ni  Ni31  1  0.764486  0.582341  0.441549  1
  Ni  Ni32  1  0.160257  0.588093  0.468952  1
  Ni  Ni33  1  0.741713  0.029782  0.543249  1
  Ni  Ni34  1  0.345942  0.024029  0.515846  1
  Ni  Ni35  1  0.741713  0.529782  0.543249  1
  Ni  Ni36  1  0.345942  0.524029  0.515846  1
  Ni  Ni37  1  0.567260  0.173040  0.496701  1
  Ni  Ni38  1  0.963244  0.179477  0.524152  1
  Ni  Ni39  1  0.567260  0.673040  0.496701  1
  Ni  Ni40  1  0.963244  0.679477  0.524152  1
  Ni  Ni41  1  0.544477  0.119490  0.598716  1
  Ni  Ni42  1  0.149057  0.117777  0.571078  1
  Ni  Ni43  1  0.544477  0.619490  0.598716  1
  Ni  Ni44  1  0.149057  0.617777  0.571078  1
  Ni  Ni45  1  0.370476  0.265129  0.551868  1
  Ni  Ni46  1  0.765024  0.269605  0.579101  1
  Ni  Ni47  1  0.370476  0.765129  0.551868  1
  Ni  Ni48  1  0.765024  0.769605  0.579101  1
  Ni  Ni49  1  0.349926  0.205290  0.653010  1
  Ni  Ni50  1  0.944909  0.222302  0.625561  1
  Ni  Ni51  1  0.349926  0.705290  0.653010  1
  Ni  Ni52  1  0.944909  0.722302  0.625561  1
  Ni  Ni53  1  0.174084  0.359571  0.607505  1
  Ni  Ni54  1  0.558595  0.363414  0.635368  1
  Ni  Ni55  1  0.174084  0.859571  0.607505  1
  Ni  Ni56  1  0.558595  0.863414  0.635368  1
  Ni  Ni57  1  0.130877  0.154546  0.684051  1
  Ni  Ni58  1  0.747882  0.322363  0.677405  1
  Ni  Ni59  1  0.130877  0.654546  0.684051  1
  Ni  Ni60  1  0.747882  0.822363  0.677405  1
  Ni  Ni61  1  0.967666  0.471233  0.659776  1
  Ni  Ni62  1  0.424402  0.352791  0.691353  1
  Ni  Ni63  1  0.967666  0.971233  0.659776  1
  Ni  Ni64  1  0.424402  0.852791  0.691353  1
  H  H65  1  0.444967  0.873378  0.266301  1
  H  H66  1  0.935852  0.865188  0.316980  1
  H  H67  1  0.444967  0.373378  0.266301  1
  H  H68  1  0.935852  0.365188  0.316980  1
  H  H69  1  0.587613  0.737351  0.294986  1
  H  H70  1  0.239086  0.597310  0.268553  1
  H  H71  1  0.587613  0.237351  0.294986  1
  H  H72  1  0.239086  0.097310  0.268553  1
  H  H73  1  0.572158  0.495419  0.293100  1
  H  H74  1  0.981328  0.636719  0.314087  1
  H  H75  1  0.572158  0.995419  0.293100  1
  H  H76  1  0.981328  0.136719  0.314087  1
  H  H77  1  0.310973  0.736694  0.303382  1
  H  H78  1  0.871781  0.704126  0.272968  1
  H  H79  1  0.310973  0.236694  0.303382  1
  H  H80  1  0.871781  0.204126  0.272968  1
  H  H81  1  0.099257  0.836827  0.261289  1
  H  H82  1  0.542275  0.896089  0.323149  1
  H  H83  1  0.099257  0.336827  0.261289  1
  H  H84  1  0.542275  0.396089  0.323149  1
  H  H85  1  0.161569  0.957279  0.295806  1
  H  H86  1  0.856450  0.902057  0.276637  1
  H  H87  1  0.161569  0.457279  0.295806  1
  H  H88  1  0.856450  0.402057  0.276637  1
  H  H89  1  0.381900  0.859811  0.339395  1
  H  H90  1  0.772275  0.921316  0.373370  1
  H  H91  1  0.381900  0.359811  0.339395  1
  H  H92  1  0.772275  0.421316  0.373370  1
  H  H93  1  0.543840  0.650153  0.359381  1
  H  H94  1  0.172050  0.646272  0.321467  1
  H  H95  1  0.543840  0.150153  0.359381  1
  H  H96  1  0.172050  0.146272  0.321467  1
  H  H97  1  0.360156  0.655900  0.347150  1
  H  H98  1  0.781233  0.715138  0.374518  1
  H  H99  1  0.360156  0.155900  0.347150  1
  H  H100  1  0.781233  0.215138  0.374518  1
  H  H101  1  0.117075  0.803701  0.362095  1
  H  H102  1  0.737481  0.704264  0.336721  1
  H  H103  1  0.117075  0.303701  0.362095  1
  H  H104  1  0.737481  0.204264  0.336721  1
  H  H105  1  0.952535  0.001392  0.351194  1
  H  H106  1  0.349120  0.991410  0.379234  1
  H  H107  1  0.952535  0.501392  0.351194  1
  H  H108  1  0.349120  0.491410  0.379234  1
  H  H109  1  0.129637  0.006300  0.363480  1
  H  H110  1  0.725569  0.927512  0.335519  1
  H  H111  1  0.129637  0.506300  0.363480  1
  H  H112  1  0.725569  0.427512  0.335519  1
  H  H113  1  0.179833  0.940779  0.401743  1
  H  H114  1  0.572127  0.015124  0.428256  1
  H  H115  1  0.179833  0.440779  0.401743  1
  H  H116  1  0.572127  0.515124  0.428256  1
  H  H117  1  0.345698  0.745991  0.412863  1
  H  H118  1  0.947671  0.751084  0.385118  1
  H  H119  1  0.345698  0.245991  0.412863  1
  H  H120  1  0.947671  0.251084  0.385118  1
  H  H121  1  0.166671  0.746476  0.400614  1
  H  H122  1  0.579197  0.808279  0.429054  1
  H  H123  1  0.166671  0.246476  0.400614  1
  H  H124  1  0.579197  0.308279  0.429054  1
  H  H125  1  0.917139  0.896892  0.417648  1
  H  H126  1  0.522824  0.816730  0.390583  1
  H  H127  1  0.917139  0.396892  0.417648  1
  H  H128  1  0.522824  0.316730  0.390583  1
  H  H129  1  0.751710  0.091078  0.406444  1
  H  H130  1  0.152717  0.088441  0.434200  1
  H  H131  1  0.751710  0.591078  0.406444  1
  H  H132  1  0.152717  0.588441  0.434200  1
  H  H133  1  0.931379  0.091446  0.418670  1
  H  H134  1  0.518731  0.023254  0.391023  1
  H  H135  1  0.931379  0.591446  0.418670  1
  H  H136  1  0.518731  0.523254  0.391023  1
  H  H137  1  0.983483  0.033709  0.456878  1
  H  H138  1  0.375311  0.107247  0.483502  1
  H  H139  1  0.983483  0.533709  0.456878  1
  H  H140  1  0.375311  0.607247  0.483502  1
  H  H141  1  0.149647  0.839787  0.468061  1
  H  H142  1  0.747992  0.840805  0.440298  1
  H  H143  1  0.149647  0.339787  0.468061  1
  H  H144  1  0.747992  0.340805  0.440298  1
  H  H145  1  0.970246  0.837847  0.455961  1
  H  H146  1  0.381607  0.900479  0.484117  1
  H  H147  1  0.970246  0.337847  0.455961  1
  H  H148  1  0.381607  0.400479  0.484117  1
  H  H149  1  0.719654  0.987188  0.472794  1
  H  H150  1  0.327882  0.912675  0.446055  1
  H  H151  1  0.719654  0.487188  0.472794  1
  H  H152  1  0.327882  0.412675  0.446055  1
  H  H153  1  0.553681  0.180874  0.461540  1
  H  H154  1  0.955608  0.180880  0.489421  1
  H  H155  1  0.553681  0.680874  0.461540  1
  H  H156  1  0.955608  0.680880  0.489421  1
  H  H157  1  0.733198  0.182752  0.473734  1
  H  H158  1  0.321447  0.119522  0.445393  1
  H  H159  1  0.733198  0.682752  0.473734  1
  H  H160  1  0.321447  0.619522  0.445393  1
  H  H161  1  0.786545  0.124935  0.512004  1
  H  H162  1  0.178317  0.199447  0.538743  1
  H  H163  1  0.786545  0.624935  0.512004  1
  H  H164  1  0.178317  0.699447  0.538743  1
  H  H165  1  0.952518  0.931249  0.523258  1
  H  H166  1  0.550591  0.931243  0.495377  1
  H  H167  1  0.952518  0.431249  0.523258  1
  H  H168  1  0.550591  0.431243  0.495377  1
  H  H169  1  0.773001  0.929371  0.511065  1
  H  H170  1  0.184752  0.992601  0.539405  1
  H  H171  1  0.773001  0.429371  0.511065  1
  H  H172  1  0.184752  0.492601  0.539405  1
  H  H173  1  0.522716  0.078414  0.527920  1
  H  H174  1  0.130888  0.004876  0.501296  1
  H  H175  1  0.522716  0.578414  0.527920  1
  H  H176  1  0.130888  0.504876  0.501296  1
  H  H177  1  0.356553  0.272336  0.516737  1
  H  H178  1  0.758207  0.271318  0.544500  1
  H  H179  1  0.356553  0.772336  0.516737  1
  H  H180  1  0.758207  0.771318  0.544500  1
  H  H181  1  0.535953  0.274276  0.528837  1
  H  H182  1  0.124592  0.211643  0.500681  1
  H  H183  1  0.535953  0.774276  0.528837  1
  H  H184  1  0.124592  0.711643  0.500681  1
  H  H185  1  0.589060  0.215230  0.567150  1
  H  H186  1  0.983375  0.295393  0.594215  1
  H  H187  1  0.589060  0.715230  0.567150  1
  H  H188  1  0.983375  0.795393  0.594215  1
  H  H189  1  0.754489  0.021044  0.578354  1
  H  H190  1  0.353482  0.023682  0.550598  1
  H  H191  1  0.754489  0.521044  0.578354  1
  H  H192  1  0.353482  0.523682  0.550598  1
  H  H193  1  0.574820  0.020676  0.566128  1
  H  H194  1  0.987468  0.088869  0.593775  1
  H  H195  1  0.574820  0.520676  0.566128  1
  H  H196  1  0.987468  0.588869  0.593775  1
  H  H197  1  0.326366  0.171344  0.583055  1
  H  H198  1  0.934072  0.096999  0.556542  1
  H  H199  1  0.326366  0.671344  0.583055  1
  H  H200  1  0.934072  0.596999  0.556542  1
  H  H201  1  0.160501  0.366132  0.571936  1
  H  H202  1  0.558529  0.361039  0.599681  1
  H  H203  1  0.160501  0.866132  0.571936  1
  H  H204  1  0.558529  0.861039  0.599681  1
  H  H205  1  0.339528  0.365647  0.584184  1
  H  H206  1  0.927002  0.303844  0.555744  1
  H  H207  1  0.339528  0.865647  0.584184  1
  H  H208  1  0.927002  0.803844  0.555744  1
  H  H209  1  0.389124  0.308422  0.622704  1
  H  H210  1  0.768718  0.407859  0.648078  1
  H  H211  1  0.389124  0.808422  0.622704  1
  H  H212  1  0.768718  0.907859  0.648078  1
  H  H213  1  0.553664  0.110731  0.633604  1
  H  H214  1  0.157079  0.120713  0.605564  1
  H  H215  1  0.553664  0.610731  0.633604  1
  H  H216  1  0.157079  0.620713  0.605564  1
  H  H217  1  0.376562  0.105823  0.621319  1
  H  H218  1  0.780630  0.184611  0.649279  1
  H  H219  1  0.376562  0.605823  0.621319  1
  H  H220  1  0.780630  0.684611  0.649279  1
  H  H221  1  0.124299  0.252312  0.645404  1
  H  H222  1  0.733924  0.190807  0.611428  1
  H  H223  1  0.124299  0.752312  0.645404  1
  H  H224  1  0.733924  0.690807  0.611428  1
  H  H225  1  0.962359  0.461970  0.625417  1
  H  H226  1  0.334149  0.465851  0.663332  1
  H  H227  1  0.962359  0.961970  0.625417  1
  H  H228  1  0.334149  0.965851  0.663332  1
  H  H229  1  0.146043  0.456223  0.637648  1
  H  H230  1  0.724967  0.396984  0.610281  1
  H  H231  1  0.146043  0.956223  0.637648  1
  H  H232  1  0.724967  0.896984  0.610281  1
  H  H233  1  0.195226  0.375429  0.681416  1
  H  H234  1  0.634418  0.407997  0.711831  1
  H  H235  1  0.195226  0.875429  0.681416  1
  H  H236  1  0.634418  0.907997  0.711831  1
  H  H237  1  0.406942  0.275296  0.723509  1
  H  H238  1  0.963924  0.216034  0.661649  1
  H  H239  1  0.406942  0.775296  0.723509  1
  H  H240  1  0.963924  0.716034  0.661649  1
  H  H241  1  0.344630  0.154844  0.688993  1
  H  H242  1  0.649749  0.210066  0.708162  1
  H  H243  1  0.344630  0.654844  0.688993  1
  H  H244  1  0.649749  0.710066  0.708162  1
  H  H245  1  0.061232  0.238745  0.718497  1
  H  H246  1  0.570347  0.246935  0.667818  1
  H  H247  1  0.061232  0.738745  0.718497  1
  H  H248  1  0.570347  0.746935  0.667818  1
  H  H249  1  0.918586  0.374772  0.689813  1
  H  H250  1  0.267113  0.514813  0.716246  1
  H  H251  1  0.918586  0.874772  0.689813  1
  H  H252  1  0.267113  0.014813  0.716246  1
  H  H253  1  0.934041  0.616704  0.691698  1
  H  H254  1  0.524872  0.475404  0.670711  1
  H  H255  1  0.934041  0.116704  0.691698  1
  H  H256  1  0.524872  0.975404  0.670711  1
