# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.03306049
_cell_length_b   11.77394325
_cell_length_c   46.46171562
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.32817332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni252 H756'
_cell_volume   10405.3047197
_cell_formula_units_Z   252
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  0.951457  0.165815  0.305992  1
  Ni  Ni2  1  0.170913  0.452075  0.324470  1
  Ni  Ni3  1  0.284791  0.165815  0.305992  1
  Ni  Ni4  1  0.318847  0.520105  0.304965  1
  Ni  Ni5  1  0.504246  0.452075  0.324470  1
  Ni  Ni6  1  0.451457  0.665815  0.305992  1
  Ni  Ni7  1  0.618124  0.165815  0.305992  1
  Ni  Ni8  1  0.652180  0.520105  0.304965  1
  Ni  Ni9  1  0.670913  0.952075  0.324470  1
  Ni  Ni10  1  0.837580  0.452075  0.324470  1
  Ni  Ni11  1  0.784791  0.665815  0.305992  1
  Ni  Ni12  1  0.818847  0.020105  0.304965  1
  Ni  Ni13  1  0.985513  0.520105  0.304965  1
  Ni  Ni14  1  1.004246  0.952075  0.324470  1
  Ni  Ni15  1  0.118124  0.665815  0.305992  1
  Ni  Ni16  1  0.152180  0.020105  0.304965  1
  Ni  Ni17  1  0.337580  0.952075  0.324470  1
  Ni  Ni18  1  0.485513  0.020105  0.304965  1
  Ni  Ni19  1  0.054353  0.209233  0.336976  1
  Ni  Ni20  1  0.209430  0.281222  0.314508  1
  Ni  Ni21  1  0.387686  0.209233  0.336976  1
  Ni  Ni22  1  0.392948  0.415760  0.300615  1
  Ni  Ni23  1  0.542764  0.281222  0.314508  1
  Ni  Ni24  1  0.554353  0.709233  0.336976  1
  Ni  Ni25  1  0.721019  0.209233  0.336976  1
  Ni  Ni26  1  0.726282  0.415760  0.300615  1
  Ni  Ni27  1  0.709430  0.781222  0.314508  1
  Ni  Ni28  1  0.876097  0.281222  0.314508  1
  Ni  Ni29  1  0.887686  0.709233  0.336976  1
  Ni  Ni30  1  0.892948  0.915760  0.300615  1
  Ni  Ni31  1  0.059615  0.415760  0.300615  1
  Ni  Ni32  1  0.042764  0.781222  0.314508  1
  Ni  Ni33  1  0.221019  0.709233  0.336976  1
  Ni  Ni34  1  0.226282  0.915760  0.300615  1
  Ni  Ni35  1  0.376097  0.781222  0.314508  1
  Ni  Ni36  1  0.559615  0.915760  0.300615  1
  Ni  Ni37  1  0.983353  0.333922  0.345763  1
  Ni  Ni38  1  0.146808  0.620241  0.383647  1
  Ni  Ni39  1  0.316686  0.333922  0.345763  1
  Ni  Ni40  1  0.322539  0.737276  0.364728  1
  Ni  Ni41  1  0.480141  0.620241  0.383647  1
  Ni  Ni42  1  0.483353  0.833922  0.345763  1
  Ni  Ni43  1  0.650019  0.333922  0.345763  1
  Ni  Ni44  1  0.655872  0.737276  0.364728  1
  Ni  Ni45  1  0.646808  0.120241  0.383647  1
  Ni  Ni46  1  0.813474  0.620241  0.383647  1
  Ni  Ni47  1  0.816686  0.833922  0.345763  1
  Ni  Ni48  1  0.822539  0.237276  0.364728  1
  Ni  Ni49  1  0.989206  0.737276  0.364728  1
  Ni  Ni50  1  0.980141  0.120241  0.383647  1
  Ni  Ni51  1  0.150019  0.833922  0.345763  1
  Ni  Ni52  1  0.155872  0.237276  0.364728  1
  Ni  Ni53  1  0.313474  0.120241  0.383647  1
  Ni  Ni54  1  0.489206  0.237276  0.364728  1
  Ni  Ni55  1  0.033818  0.378934  0.397558  1
  Ni  Ni56  1  0.209545  0.493857  0.376454  1
  Ni  Ni57  1  0.367152  0.378934  0.397558  1
  Ni  Ni58  1  0.371903  0.587137  0.355620  1
  Ni  Ni59  1  0.542879  0.493857  0.376454  1
  Ni  Ni60  1  0.533818  0.878934  0.397558  1
  Ni  Ni61  1  0.700485  0.378934  0.397558  1
  Ni  Ni62  1  0.705236  0.587137  0.355620  1
  Ni  Ni63  1  0.709545  0.993857  0.376454  1
  Ni  Ni64  1  0.876212  0.493857  0.376454  1
  Ni  Ni65  1  0.867152  0.878934  0.397558  1
  Ni  Ni66  1  0.871903  0.087137  0.355620  1
  Ni  Ni67  1  0.038569  0.587137  0.355620  1
  Ni  Ni68  1  0.042879  0.993857  0.376454  1
  Ni  Ni69  1  0.200485  0.878934  0.397558  1
  Ni  Ni70  1  0.205236  0.087137  0.355620  1
  Ni  Ni71  1  0.376212  0.993857  0.376454  1
  Ni  Ni72  1  0.538569  0.087137  0.355620  1
  Ni  Ni73  1  0.981000  0.525686  0.407352  1
  Ni  Ni74  1  0.137860  0.816409  0.448488  1
  Ni  Ni75  1  0.314334  0.525686  0.407352  1
  Ni  Ni76  1  0.307748  0.918687  0.426896  1
  Ni  Ni77  1  0.471193  0.816409  0.448488  1
  Ni  Ni78  1  0.481000  0.025686  0.407352  1
  Ni  Ni79  1  0.647667  0.525686  0.407352  1
  Ni  Ni80  1  0.641081  0.918687  0.426896  1
  Ni  Ni81  1  0.637860  0.316409  0.448488  1
  Ni  Ni82  1  0.804526  0.816409  0.448488  1
  Ni  Ni83  1  0.814334  0.025686  0.407352  1
  Ni  Ni84  1  0.807748  0.418687  0.426896  1
  Ni  Ni85  1  0.974415  0.918687  0.426896  1
  Ni  Ni86  1  0.971193  0.316409  0.448488  1
  Ni  Ni87  1  0.147667  0.025686  0.407352  1
  Ni  Ni88  1  0.141081  0.418687  0.426896  1
  Ni  Ni89  1  0.304526  0.316409  0.448488  1
  Ni  Ni90  1  0.474415  0.418687  0.426896  1
  Ni  Ni91  1  0.022067  0.573085  0.460641  1
  Ni  Ni92  1  0.191713  0.674256  0.438371  1
  Ni  Ni93  1  0.355400  0.573085  0.460641  1
  Ni  Ni94  1  0.365276  0.782444  0.418699  1
  Ni  Ni95  1  0.525046  0.674256  0.438371  1
  Ni  Ni96  1  0.522067  0.073085  0.460641  1
  Ni  Ni97  1  0.688733  0.573085  0.460641  1
  Ni  Ni98  1  0.698609  0.782444  0.418699  1
  Ni  Ni99  1  0.691713  0.174256  0.438371  1
  Ni  Ni100  1  0.858380  0.674256  0.438371  1
  Ni  Ni101  1  0.855400  0.073085  0.460641  1
  Ni  Ni102  1  0.865276  0.282444  0.418699  1
  Ni  Ni103  1  0.031943  0.782444  0.418699  1
  Ni  Ni104  1  0.025046  0.174256  0.438371  1
  Ni  Ni105  1  0.188733  0.073085  0.460641  1
  Ni  Ni106  1  0.198609  0.282444  0.418699  1
  Ni  Ni107  1  0.358380  0.174256  0.438371  1
  Ni  Ni108  1  0.531943  0.282444  0.418699  1
  Ni  Ni109  1  0.965434  0.711994  0.468940  1
  Ni  Ni110  1  0.124064  0.005270  0.511067  1
  Ni  Ni111  1  0.298768  0.711994  0.468940  1
  Ni  Ni112  1  0.295629  0.108646  0.489570  1
  Ni  Ni113  1  0.457397  0.005270  0.511067  1
  Ni  Ni114  1  0.465434  0.211994  0.468940  1
  Ni  Ni115  1  0.632101  0.711994  0.468940  1
  Ni  Ni116  1  0.628962  0.108646  0.489570  1
  Ni  Ni117  1  0.624064  0.505270  0.511067  1
  Ni  Ni118  1  0.790730  0.005270  0.511067  1
  Ni  Ni119  1  0.798768  0.211994  0.468940  1
  Ni  Ni120  1  0.795629  0.608646  0.489570  1
  Ni  Ni121  1  0.962295  0.108646  0.489570  1
  Ni  Ni122  1  0.957397  0.505270  0.511067  1
  Ni  Ni123  1  0.132101  0.211994  0.468940  1
  Ni  Ni124  1  0.128962  0.608646  0.489570  1
  Ni  Ni125  1  0.290730  0.505270  0.511067  1
  Ni  Ni126  1  0.462295  0.608646  0.489570  1
  Ni  Ni127  1  0.009485  0.761550  0.522656  1
  Ni  Ni128  1  0.179291  0.864898  0.502026  1
  Ni  Ni129  1  0.342818  0.761550  0.522656  1
  Ni  Ni130  1  0.350856  0.968274  0.480529  1
  Ni  Ni131  1  0.512624  0.864898  0.502026  1
  Ni  Ni132  1  0.509485  0.261550  0.522656  1
  Ni  Ni133  1  0.676152  0.761550  0.522656  1
  Ni  Ni134  1  0.684189  0.968274  0.480529  1
  Ni  Ni135  1  0.679291  0.364898  0.502026  1
  Ni  Ni136  1  0.845957  0.864898  0.502026  1
  Ni  Ni137  1  0.842818  0.261550  0.522656  1
  Ni  Ni138  1  0.850856  0.468274  0.480529  1
  Ni  Ni139  1  0.017522  0.968274  0.480529  1
  Ni  Ni140  1  0.012624  0.364898  0.502026  1
  Ni  Ni141  1  0.176152  0.261550  0.522656  1
  Ni  Ni142  1  0.184189  0.468274  0.480529  1
  Ni  Ni143  1  0.345957  0.364898  0.502026  1
  Ni  Ni144  1  0.517522  0.468274  0.480529  1
  Ni  Ni145  1  0.952853  0.900458  0.530955  1
  Ni  Ni146  1  0.109643  0.191100  0.572897  1
  Ni  Ni147  1  0.286186  0.900458  0.530955  1
  Ni  Ni148  1  0.283206  0.299288  0.553225  1
  Ni  Ni149  1  0.442977  0.191100  0.572897  1
  Ni  Ni150  1  0.452853  0.400458  0.530955  1
  Ni  Ni151  1  0.619519  0.900458  0.530955  1
  Ni  Ni152  1  0.616540  0.299288  0.553225  1
  Ni  Ni153  1  0.609643  0.691100  0.572897  1
  Ni  Ni154  1  0.776310  0.191100  0.572897  1
  Ni  Ni155  1  0.786186  0.400458  0.530955  1
  Ni  Ni156  1  0.783206  0.799288  0.553225  1
  Ni  Ni157  1  0.949873  0.299288  0.553225  1
  Ni  Ni158  1  0.942977  0.691100  0.572897  1
  Ni  Ni159  1  0.119519  0.400458  0.530955  1
  Ni  Ni160  1  0.116540  0.799288  0.553225  1
  Ni  Ni161  1  0.276310  0.691100  0.572897  1
  Ni  Ni162  1  0.449873  0.799288  0.553225  1
  Ni  Ni163  1  0.993919  0.947858  0.584243  1
  Ni  Ni164  1  0.167171  0.054857  0.564699  1
  Ni  Ni165  1  0.327252  0.947858  0.584243  1
  Ni  Ni166  1  0.337060  0.157135  0.543107  1
  Ni  Ni167  1  0.500505  0.054857  0.564699  1
  Ni  Ni168  1  0.493919  0.447858  0.584243  1
  Ni  Ni169  1  0.660586  0.947858  0.584243  1
  Ni  Ni170  1  0.670393  0.157135  0.543107  1
  Ni  Ni171  1  0.667171  0.554857  0.564699  1
  Ni  Ni172  1  0.833838  0.054857  0.564699  1
  Ni  Ni173  1  0.827252  0.447858  0.584243  1
  Ni  Ni174  1  0.837060  0.657135  0.543107  1
  Ni  Ni175  1  1.003727  0.157135  0.543107  1
  Ni  Ni176  1  1.000505  0.554857  0.564699  1
  Ni  Ni177  1  0.160586  0.447858  0.584243  1
  Ni  Ni178  1  0.170393  0.657135  0.543107  1
  Ni  Ni179  1  0.333838  0.554857  0.564699  1
  Ni  Ni180  1  0.503727  0.657135  0.543107  1
  Ni  Ni181  1  0.941101  0.094609  0.594038  1
  Ni  Ni182  1  0.103017  0.386407  0.635976  1
  Ni  Ni183  1  0.274434  0.094609  0.594038  1
  Ni  Ni184  1  0.265374  0.479687  0.615142  1
  Ni  Ni185  1  0.436350  0.386407  0.635976  1
  Ni  Ni186  1  0.441101  0.594609  0.594038  1
  Ni  Ni187  1  0.607768  0.094609  0.594038  1
  Ni  Ni188  1  0.598707  0.479687  0.615142  1
  Ni  Ni189  1  0.603017  0.886407  0.635976  1
  Ni  Ni190  1  0.769683  0.386407  0.635976  1
  Ni  Ni191  1  0.774434  0.594609  0.594038  1
  Ni  Ni192  1  0.765374  0.979687  0.615142  1
  Ni  Ni193  1  0.932041  0.479687  0.615142  1
  Ni  Ni194  1  0.936350  0.886407  0.635976  1
  Ni  Ni195  1  0.107768  0.594609  0.594038  1
  Ni  Ni196  1  0.098707  0.979687  0.615142  1
  Ni  Ni197  1  0.269683  0.886407  0.635976  1
  Ni  Ni198  1  0.432041  0.979687  0.615142  1
  Ni  Ni199  1  0.991567  0.139622  0.645832  1
  Ni  Ni200  1  0.152380  0.236267  0.626867  1
  Ni  Ni201  1  0.324900  0.139622  0.645832  1
  Ni  Ni202  1  0.328112  0.353303  0.607949  1
  Ni  Ni203  1  0.485714  0.236267  0.626867  1
  Ni  Ni204  1  0.491567  0.639622  0.645832  1
  Ni  Ni205  1  0.658233  0.139622  0.645832  1
  Ni  Ni206  1  0.661445  0.353303  0.607949  1
  Ni  Ni207  1  0.652380  0.736267  0.626867  1
  Ni  Ni208  1  0.819047  0.236267  0.626867  1
  Ni  Ni209  1  0.824900  0.639622  0.645832  1
  Ni  Ni210  1  0.828112  0.853303  0.607949  1
  Ni  Ni211  1  0.994778  0.353303  0.607949  1
  Ni  Ni212  1  0.985714  0.736267  0.626867  1
  Ni  Ni213  1  0.158233  0.639622  0.645832  1
  Ni  Ni214  1  0.161445  0.853303  0.607949  1
  Ni  Ni215  1  0.319047  0.736267  0.626867  1
  Ni  Ni216  1  0.494778  0.853303  0.607949  1
  Ni  Ni217  1  0.920567  0.264310  0.654620  1
  Ni  Ni218  1  0.081971  0.557784  0.690981  1
  Ni  Ni219  1  0.253900  0.264310  0.654620  1
  Ni  Ni220  1  0.265489  0.692322  0.677087  1
  Ni  Ni221  1  0.415304  0.557784  0.690981  1
  Ni  Ni222  1  0.420567  0.764310  0.654620  1
  Ni  Ni223  1  0.587233  0.264310  0.654620  1
  Ni  Ni224  1  0.598822  0.692322  0.677087  1
  Ni  Ni225  1  0.581971  0.057784  0.690981  1
  Ni  Ni226  1  0.748638  0.557784  0.690981  1
  Ni  Ni227  1  0.753900  0.764310  0.654620  1
  Ni  Ni228  1  0.765489  0.192322  0.677087  1
  Ni  Ni229  1  0.932156  0.692322  0.677087  1
  Ni  Ni230  1  0.915304  0.057784  0.690981  1
  Ni  Ni231  1  0.087233  0.764310  0.654620  1
  Ni  Ni232  1  0.098822  0.192322  0.677087  1
  Ni  Ni233  1  0.248638  0.057784  0.690981  1
  Ni  Ni234  1  0.432156  0.192322  0.677087  1
  Ni  Ni235  1  0.023462  0.307728  0.685604  1
  Ni  Ni236  1  0.156073  0.453439  0.686630  1
  Ni  Ni237  1  0.356795  0.307728  0.685604  1
  Ni  Ni238  1  0.304006  0.521469  0.667126  1
  Ni  Ni239  1  0.489406  0.453439  0.686630  1
  Ni  Ni240  1  0.523462  0.807728  0.685604  1
  Ni  Ni241  1  0.690129  0.307728  0.685604  1
  Ni  Ni242  1  0.637340  0.521469  0.667126  1
  Ni  Ni243  1  0.656073  0.953439  0.686630  1
  Ni  Ni244  1  0.822739  0.453439  0.686630  1
  Ni  Ni245  1  0.856795  0.807728  0.685604  1
  Ni  Ni246  1  0.804006  0.021469  0.667126  1
  Ni  Ni247  1  0.970673  0.521469  0.667126  1
  Ni  Ni248  1  0.989406  0.953439  0.686630  1
  Ni  Ni249  1  0.190129  0.807728  0.685604  1
  Ni  Ni250  1  0.137340  0.021469  0.667126  1
  Ni  Ni251  1  0.322739  0.953439  0.686630  1
  Ni  Ni252  1  0.470673  0.021469  0.667126  1
  H  H253  1  0.909476  0.928028  0.264252  1
  H  H254  1  0.135387  0.272696  0.323687  1
  H  H255  1  0.242810  0.928028  0.264252  1
  H  H256  1  0.302197  0.342811  0.304100  1
  H  H257  1  0.468721  0.272696  0.323687  1
  H  H258  1  0.409476  0.428028  0.264252  1
  H  H259  1  0.576143  0.928028  0.264252  1
  H  H260  1  0.635531  0.342811  0.304100  1
  H  H261  1  0.635387  0.772696  0.323687  1
  H  H262  1  0.802054  0.272696  0.323687  1
  H  H263  1  0.742810  0.428028  0.264252  1
  H  H264  1  0.802197  0.842811  0.304100  1
  H  H265  1  0.968864  0.342811  0.304100  1
  H  H266  1  0.968721  0.772696  0.323687  1
  H  H267  1  0.076143  0.428028  0.264252  1
  H  H268  1  0.135531  0.842811  0.304100  1
  H  H269  1  0.302054  0.772696  0.323687  1
  H  H270  1  0.468864  0.842811  0.304100  1
  H  H271  1  0.984217  0.061244  0.308211  1
  H  H272  1  0.142280  0.143807  0.282699  1
  H  H273  1  0.317550  0.061244  0.308211  1
  H  H274  1  0.289946  0.429997  0.333144  1
  H  H275  1  0.475613  0.143807  0.282699  1
  H  H276  1  0.484217  0.561244  0.308211  1
  H  H277  1  0.650883  0.061244  0.308211  1
  H  H278  1  0.623280  0.429997  0.333144  1
  H  H279  1  0.642280  0.643807  0.282699  1
  H  H280  1  0.808947  0.143807  0.282699  1
  H  H281  1  0.817550  0.561244  0.308211  1
  H  H282  1  0.789946  0.929997  0.333144  1
  H  H283  1  0.956613  0.429997  0.333144  1
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  H  H863  1  0.345088  0.913420  0.619797  1
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  H  H919  1  0.967302  0.225338  0.718971  1
  H  H920  1  0.080018  0.300198  0.668404  1
  H  H921  1  0.300635  0.225338  0.718971  1
  H  H922  1  0.172044  0.486622  0.724468  1
  H  H923  1  0.413351  0.300198  0.668404  1
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  H  H926  1  0.505378  0.486622  0.724468  1
  H  H927  1  0.580018  0.800198  0.668404  1
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  H  H937  1  0.948876  0.186692  0.671455  1
  H  H938  1  0.154353  0.342103  0.660086  1
  H  H939  1  0.282209  0.186692  0.671455  1
  H  H940  1  0.284262  0.668352  0.715367  1
  H  H941  1  0.487687  0.342103  0.660086  1
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  H  H945  1  0.654353  0.842103  0.660086  1
  H  H946  1  0.821020  0.342103  0.660086  1
  H  H947  1  0.782209  0.686692  0.671455  1
  H  H948  1  0.784262  0.168352  0.715367  1
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  H  H950  1  0.987687  0.842103  0.660086  1
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  H  H955  1  0.065443  0.545516  0.727343  1
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  H  H973  1  0.990703  0.412300  0.683385  1
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  H  H976  1  0.332639  0.829737  0.708897  1
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  H  H1007  1  0.262668  0.970804  0.668158  1
  H  H1008  1  0.417590  0.292671  0.705895  1
