# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.06482222
_cell_length_b   9.83281479
_cell_length_c   47.67914431
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.04540682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni216 H648'
_cell_volume   9159.43886145
_cell_formula_units_Z   216
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  0.574671  0.853788  0.323719  1
  Ni  Ni2  1  0.908005  0.853788  0.323719  1
  Ni  Ni3  1  0.726988  0.125746  0.339537  1
  Ni  Ni4  1  0.578958  0.227751  0.322050  1
  Ni  Ni5  1  0.241338  0.853788  0.323719  1
  Ni  Ni6  1  0.060321  0.125746  0.339537  1
  Ni  Ni7  1  0.912291  0.227751  0.322050  1
  Ni  Ni8  1  0.741338  0.353788  0.323719  1
  Ni  Ni9  1  0.560321  0.625746  0.339537  1
  Ni  Ni10  1  0.393655  0.125746  0.339537  1
  Ni  Ni11  1  0.245624  0.227751  0.322050  1
  Ni  Ni12  1  0.074671  0.353788  0.323719  1
  Ni  Ni13  1  0.893655  0.625746  0.339537  1
  Ni  Ni14  1  0.745624  0.727751  0.322050  1
  Ni  Ni15  1  0.408005  0.353788  0.323719  1
  Ni  Ni16  1  0.226988  0.625746  0.339537  1
  Ni  Ni17  1  0.078958  0.727751  0.322050  1
  Ni  Ni18  1  0.412291  0.727751  0.322050  1
  Ni  Ni19  1  0.655918  0.972831  0.332981  1
  Ni  Ni20  1  0.989252  0.972831  0.332981  1
  Ni  Ni21  1  0.831708  0.104830  0.309387  1
  Ni  Ni22  1  0.677328  0.252714  0.291113  1
  Ni  Ni23  1  0.322585  0.972831  0.332981  1
  Ni  Ni24  1  0.165041  0.104830  0.309387  1
  Ni  Ni25  1  0.010662  0.252714  0.291113  1
  Ni  Ni26  1  0.822585  0.472831  0.332981  1
  Ni  Ni27  1  0.665041  0.604830  0.309387  1
  Ni  Ni28  1  0.498375  0.104830  0.309387  1
  Ni  Ni29  1  0.343995  0.252714  0.291113  1
  Ni  Ni30  1  0.155918  0.472831  0.332981  1
  Ni  Ni31  1  0.998375  0.604830  0.309387  1
  Ni  Ni32  1  0.843995  0.752714  0.291113  1
  Ni  Ni33  1  0.489252  0.472831  0.332981  1
  Ni  Ni34  1  0.331708  0.604830  0.309387  1
  Ni  Ni35  1  0.177328  0.752714  0.291113  1
  Ni  Ni36  1  0.510662  0.752714  0.291113  1
  Ni  Ni37  1  0.533253  0.042230  0.362911  1
  Ni  Ni38  1  0.866586  0.042230  0.362911  1
  Ni  Ni39  1  0.654779  0.308377  0.411006  1
  Ni  Ni40  1  0.511234  0.419428  0.385873  1
  Ni  Ni41  1  0.199919  0.042230  0.362911  1
  Ni  Ni42  1  0.988112  0.308377  0.411006  1
  Ni  Ni43  1  0.844567  0.419428  0.385873  1
  Ni  Ni44  1  0.699919  0.542230  0.362911  1
  Ni  Ni45  1  0.488112  0.808377  0.411006  1
  Ni  Ni46  1  0.321445  0.308377  0.411006  1
  Ni  Ni47  1  0.177900  0.419428  0.385873  1
  Ni  Ni48  1  0.033253  0.542230  0.362911  1
  Ni  Ni49  1  0.821445  0.808377  0.411006  1
  Ni  Ni50  1  0.677900  0.919428  0.385873  1
  Ni  Ni51  1  0.366586  0.542230  0.362911  1
  Ni  Ni52  1  0.154779  0.808377  0.411006  1
  Ni  Ni53  1  0.011234  0.919428  0.385873  1
  Ni  Ni54  1  0.344567  0.919428  0.385873  1
  Ni  Ni55  1  0.577582  0.151693  0.404841  1
  Ni  Ni56  1  0.910915  0.151693  0.404841  1
  Ni  Ni57  1  0.766192  0.265980  0.380404  1
  Ni  Ni58  1  0.627265  0.362414  0.356841  1
  Ni  Ni59  1  0.244249  0.151693  0.404841  1
  Ni  Ni60  1  0.099525  0.265980  0.380404  1
  Ni  Ni61  1  0.960598  0.362414  0.356841  1
  Ni  Ni62  1  0.744249  0.651693  0.404841  1
  Ni  Ni63  1  0.599525  0.765980  0.380404  1
  Ni  Ni64  1  0.432858  0.265980  0.380404  1
  Ni  Ni65  1  0.293932  0.362414  0.356841  1
  Ni  Ni66  1  0.077582  0.651693  0.404841  1
  Ni  Ni67  1  0.932858  0.765980  0.380404  1
  Ni  Ni68  1  0.793932  0.862414  0.356841  1
  Ni  Ni69  1  0.410915  0.651693  0.404841  1
  Ni  Ni70  1  0.266192  0.765980  0.380404  1
  Ni  Ni71  1  0.127265  0.862414  0.356841  1
  Ni  Ni72  1  0.460598  0.862414  0.356841  1
  Ni  Ni73  1  0.464704  0.196820  0.434200  1
  Ni  Ni74  1  0.798037  0.196820  0.434200  1
  Ni  Ni75  1  0.584852  0.473444  0.481604  1
  Ni  Ni76  1  0.441373  0.584815  0.458052  1
  Ni  Ni77  1  0.131371  0.196820  0.434200  1
  Ni  Ni78  1  0.918185  0.473444  0.481604  1
  Ni  Ni79  1  0.774707  0.584815  0.458052  1
  Ni  Ni80  1  0.631371  0.696820  0.434200  1
  Ni  Ni81  1  0.418185  0.973444  0.481604  1
  Ni  Ni82  1  0.251518  0.473444  0.481604  1
  Ni  Ni83  1  0.108040  0.584815  0.458052  1
  Ni  Ni84  1  0.964704  0.696820  0.434200  1
  Ni  Ni85  1  0.751518  0.973444  0.481604  1
  Ni  Ni86  1  0.608040  0.084815  0.458052  1
  Ni  Ni87  1  0.298037  0.696820  0.434200  1
  Ni  Ni88  1  0.084852  0.973444  0.481604  1
  Ni  Ni89  1  0.941373  0.084815  0.458052  1
  Ni  Ni90  1  0.274707  0.084815  0.458052  1
  Ni  Ni91  1  0.507278  0.315576  0.475748  1
  Ni  Ni92  1  0.840612  0.315576  0.475748  1
  Ni  Ni93  1  0.697238  0.427503  0.452296  1
  Ni  Ni94  1  0.553386  0.538532  0.428393  1
  Ni  Ni95  1  0.173945  0.315576  0.475748  1
  Ni  Ni96  1  0.030571  0.427503  0.452296  1
  Ni  Ni97  1  0.886720  0.538532  0.428393  1
  Ni  Ni98  1  0.673945  0.815576  0.475748  1
  Ni  Ni99  1  0.530571  0.927503  0.452296  1
  Ni  Ni100  1  0.363904  0.427503  0.452296  1
  Ni  Ni101  1  0.220053  0.538532  0.428393  1
  Ni  Ni102  1  0.007278  0.815576  0.475748  1
  Ni  Ni103  1  0.863904  0.927503  0.452296  1
  Ni  Ni104  1  0.720053  0.038532  0.428393  1
  Ni  Ni105  1  0.340612  0.815576  0.475748  1
  Ni  Ni106  1  0.197238  0.927503  0.452296  1
  Ni  Ni107  1  0.053386  0.038532  0.428393  1
  Ni  Ni108  1  0.386720  0.038532  0.428393  1
  Ni  Ni109  1  0.395049  0.361823  0.505381  1
  Ni  Ni110  1  0.728382  0.361823  0.505381  1
  Ni  Ni111  1  0.515608  0.638867  0.552736  1
  Ni  Ni112  1  0.371756  0.749896  0.528834  1
  Ni  Ni113  1  0.061716  0.361823  0.505381  1
  Ni  Ni114  1  0.848941  0.638867  0.552736  1
  Ni  Ni115  1  0.705090  0.749896  0.528834  1
  Ni  Ni116  1  0.561716  0.861823  0.505381  1
  Ni  Ni117  1  0.348941  0.138867  0.552736  1
  Ni  Ni118  1  0.182274  0.638867  0.552736  1
  Ni  Ni119  1  0.038423  0.749896  0.528834  1
  Ni  Ni120  1  0.895049  0.861823  0.505381  1
  Ni  Ni121  1  0.682274  0.138867  0.552736  1
  Ni  Ni122  1  0.538423  0.249896  0.528834  1
  Ni  Ni123  1  0.228382  0.861823  0.505381  1
  Ni  Ni124  1  0.015608  0.138867  0.552736  1
  Ni  Ni125  1  0.871756  0.249896  0.528834  1
  Ni  Ni126  1  0.205090  0.249896  0.528834  1
  Ni  Ni127  1  0.437623  0.480579  0.546929  1
  Ni  Ni128  1  0.770957  0.480579  0.546929  1
  Ni  Ni129  1  0.627621  0.592584  0.523077  1
  Ni  Ni130  1  0.484142  0.703954  0.499525  1
  Ni  Ni131  1  0.104290  0.480579  0.546929  1
  Ni  Ni132  1  0.960954  0.592584  0.523077  1
  Ni  Ni133  1  0.817476  0.703954  0.499525  1
  Ni  Ni134  1  0.604290  0.980579  0.546929  1
  Ni  Ni135  1  0.460954  0.092584  0.523077  1
  Ni  Ni136  1  0.294287  0.592584  0.523077  1
  Ni  Ni137  1  0.150809  0.703954  0.499525  1
  Ni  Ni138  1  0.937623  0.980579  0.546929  1
  Ni  Ni139  1  0.794287  0.092584  0.523077  1
  Ni  Ni140  1  0.650809  0.203954  0.499525  1
  Ni  Ni141  1  0.270957  0.980579  0.546929  1
  Ni  Ni142  1  0.127621  0.092584  0.523077  1
  Ni  Ni143  1  0.984142  0.203954  0.499525  1
  Ni  Ni144  1  0.317476  0.203954  0.499525  1
  Ni  Ni145  1  0.324745  0.525706  0.576288  1
  Ni  Ni146  1  0.658079  0.525706  0.576288  1
  Ni  Ni147  1  0.441729  0.814985  0.624289  1
  Ni  Ni148  1  0.302802  0.911418  0.600726  1
  Ni  Ni149  1  0.991412  0.525706  0.576288  1
  Ni  Ni150  1  0.775062  0.814985  0.624289  1
  Ni  Ni151  1  0.636136  0.911418  0.600726  1
  Ni  Ni152  1  0.491412  0.025706  0.576288  1
  Ni  Ni153  1  0.275062  0.314985  0.624289  1
  Ni  Ni154  1  0.108396  0.814985  0.624289  1
  Ni  Ni155  1  0.969469  0.911418  0.600726  1
  Ni  Ni156  1  0.824745  0.025706  0.576288  1
  Ni  Ni157  1  0.608396  0.314985  0.624289  1
  Ni  Ni158  1  0.469469  0.411418  0.600726  1
  Ni  Ni159  1  0.158079  0.025706  0.576288  1
  Ni  Ni160  1  0.941729  0.314985  0.624289  1
  Ni  Ni161  1  0.802802  0.411418  0.600726  1
  Ni  Ni162  1  0.136136  0.411418  0.600726  1
  Ni  Ni163  1  0.369075  0.635169  0.618219  1
  Ni  Ni164  1  0.702408  0.635169  0.618219  1
  Ni  Ni165  1  0.557760  0.757971  0.595257  1
  Ni  Ni166  1  0.414215  0.869021  0.570124  1
  Ni  Ni167  1  0.035741  0.635169  0.618219  1
  Ni  Ni168  1  0.891094  0.757971  0.595257  1
  Ni  Ni169  1  0.747549  0.869021  0.570124  1
  Ni  Ni170  1  0.535741  0.135169  0.618219  1
  Ni  Ni171  1  0.391094  0.257971  0.595257  1
  Ni  Ni172  1  0.224427  0.757971  0.595257  1
  Ni  Ni173  1  0.080882  0.869021  0.570124  1
  Ni  Ni174  1  0.869075  0.135169  0.618219  1
  Ni  Ni175  1  0.724427  0.257971  0.595257  1
  Ni  Ni176  1  0.580882  0.369021  0.570124  1
  Ni  Ni177  1  0.202408  0.135169  0.618219  1
  Ni  Ni178  1  0.057760  0.257971  0.595257  1
  Ni  Ni179  1  0.914215  0.369021  0.570124  1
  Ni  Ni180  1  0.247549  0.369021  0.570124  1
  Ni  Ni181  1  0.246409  0.704567  0.648148  1
  Ni  Ni182  1  0.579742  0.704567  0.648148  1
  Ni  Ni183  1  0.391666  0.924684  0.690016  1
  Ni  Ni184  1  0.237286  0.072569  0.671742  1
  Ni  Ni185  1  0.913076  0.704567  0.648148  1
  Ni  Ni186  1  0.724999  0.924684  0.690016  1
  Ni  Ni187  1  0.570619  0.072569  0.671742  1
  Ni  Ni188  1  0.413076  0.204567  0.648148  1
  Ni  Ni189  1  0.224999  0.424684  0.690016  1
  Ni  Ni190  1  0.058332  0.924684  0.690016  1
  Ni  Ni191  1  0.903953  0.072569  0.671742  1
  Ni  Ni192  1  0.746409  0.204567  0.648148  1
  Ni  Ni193  1  0.558332  0.424684  0.690016  1
  Ni  Ni194  1  0.403953  0.572569  0.671742  1
  Ni  Ni195  1  0.079742  0.204567  0.648148  1
  Ni  Ni196  1  0.891666  0.424684  0.690016  1
  Ni  Ni197  1  0.737286  0.572569  0.671742  1
  Ni  Ni198  1  0.070619  0.572569  0.671742  1
  Ni  Ni199  1  0.327656  0.823610  0.657410  1
  Ni  Ni200  1  0.660989  0.823610  0.657410  1
  Ni  Ni201  1  0.490036  0.949648  0.659080  1
  Ni  Ni202  1  0.342006  0.051653  0.641592  1
  Ni  Ni203  1  0.994323  0.823610  0.657410  1
  Ni  Ni204  1  0.823370  0.949648  0.659080  1
  Ni  Ni205  1  0.675339  0.051653  0.641592  1
  Ni  Ni206  1  0.494323  0.323610  0.657410  1
  Ni  Ni207  1  0.323370  0.449648  0.659080  1
  Ni  Ni208  1  0.156703  0.949648  0.659080  1
  Ni  Ni209  1  0.008673  0.051653  0.641592  1
  Ni  Ni210  1  0.827656  0.323610  0.657410  1
  Ni  Ni211  1  0.656703  0.449648  0.659080  1
  Ni  Ni212  1  0.508673  0.551653  0.641592  1
  Ni  Ni213  1  0.160989  0.323610  0.657410  1
  Ni  Ni214  1  0.990036  0.449648  0.659080  1
  Ni  Ni215  1  0.842006  0.551653  0.641592  1
  Ni  Ni216  1  0.175339  0.551653  0.641592  1
  H  H217  1  0.664545  0.588291  0.272065  1
  H  H218  1  0.997878  0.588291  0.272065  1
  H  H219  1  0.820988  0.991977  0.333214  1
  H  H220  1  0.657459  0.130533  0.309564  1
  H  H221  1  0.331211  0.588291  0.272065  1
  H  H222  1  0.154321  0.991977  0.333214  1
  H  H223  1  0.990793  0.130533  0.309564  1
  H  H224  1  0.831211  0.088291  0.272065  1
  H  H225  1  0.654321  0.491977  0.333214  1
  H  H226  1  0.487655  0.991977  0.333214  1
  H  H227  1  0.324126  0.130533  0.309564  1
  H  H228  1  0.164545  0.088291  0.272065  1
  H  H229  1  0.987655  0.491977  0.333214  1
  H  H230  1  0.824126  0.630533  0.309564  1
  H  H231  1  0.497878  0.088291  0.272065  1
  H  H232  1  0.320988  0.491977  0.333214  1
  H  H233  1  0.157459  0.630533  0.309564  1
  H  H234  1  0.490793  0.630533  0.309564  1
  H  H235  1  0.659453  0.791807  0.312898  1
  H  H236  1  0.992786  0.791807  0.312898  1
  H  H237  1  0.855133  0.921308  0.294789  1
  H  H238  1  0.642384  0.162580  0.343582  1
  H  H239  1  0.326119  0.791807  0.312898  1
  H  H240  1  0.188467  0.921308  0.294789  1
  H  H241  1  0.975718  0.162580  0.343582  1
  H  H242  1  0.826119  0.291807  0.312898  1
  H  H243  1  0.688467  0.421308  0.294789  1
  H  H244  1  0.521800  0.921308  0.294789  1
  H  H245  1  0.309051  0.162580  0.343582  1
  H  H246  1  0.159453  0.291807  0.312898  1
  H  H247  1  0.021800  0.421308  0.294789  1
  H  H248  1  0.809051  0.662580  0.343582  1
  H  H249  1  0.492786  0.291807  0.312898  1
  H  H250  1  0.355133  0.421308  0.294789  1
  H  H251  1  0.142384  0.662580  0.343582  1
  H  H252  1  0.475718  0.662580  0.343582  1
  H  H253  1  0.703613  0.881858  0.294619  1
  H  H254  1  0.036947  0.881858  0.294619  1
  H  H255  1  0.795274  0.185247  0.342405  1
  H  H256  1  0.659410  0.284990  0.322757  1
  H  H257  1  0.370280  0.881858  0.294619  1
  H  H258  1  0.128607  0.185247  0.342405  1
  H  H259  1  0.992744  0.284990  0.322757  1
  H  H260  1  0.870280  0.381858  0.294619  1
  H  H261  1  0.628607  0.685247  0.342405  1
  H  H262  1  0.461941  0.185247  0.342405  1
  H  H263  1  0.326077  0.284990  0.322757  1
  H  H264  1  0.203613  0.381858  0.294619  1
  H  H265  1  0.961941  0.685247  0.342405  1
  H  H266  1  0.826077  0.784990  0.322757  1
  H  H267  1  0.536947  0.381858  0.294619  1
  H  H268  1  0.295274  0.685247  0.342405  1
  H  H269  1  0.159410  0.784990  0.322757  1
  H  H270  1  0.492744  0.784990  0.322757  1
  H  H271  1  0.565978  0.060360  0.331432  1
  H  H272  1  0.899312  0.060360  0.331432  1
  H  H273  1  0.750249  0.182594  0.305848  1
  H  H274  1  0.629753  0.363777  0.265809  1
  H  H275  1  0.232645  0.060360  0.331432  1
  H  H276  1  0.083583  0.182594  0.305848  1
  H  H277  1  0.963087  0.363777  0.265809  1
  H  H278  1  0.732645  0.560360  0.331432  1
  H  H279  1  0.583583  0.682594  0.305848  1
  H  H280  1  0.416916  0.182594  0.305848  1
  H  H281  1  0.296420  0.363777  0.265809  1
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  H  H861  1  0.032047  0.295541  0.686510  1
  H  H862  1  0.909584  0.392409  0.658372  1
  H  H863  1  0.773720  0.492151  0.638724  1
  H  H864  1  0.107053  0.492151  0.638724  1
