# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40020598
_cell_length_b   12.77112566
_cell_length_c   45.79329171
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.76978796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni132 H396'
_cell_volume   5497.04399492
_cell_formula_units_Z   132
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  0.039948  0.025824  0.313121  1
  Ni  Ni2  1  0.539948  0.025824  0.313121  1
  Ni  Ni3  1  0.311508  0.720802  0.325988  1
  Ni  Ni4  1  0.804503  0.322572  0.331662  1
  Ni  Ni5  1  0.811508  0.720802  0.325988  1
  Ni  Ni6  1  0.304503  0.322572  0.331662  1
  Ni  Ni7  1  0.777021  0.918809  0.294992  1
  Ni  Ni8  1  0.277021  0.918809  0.294992  1
  Ni  Ni9  1  0.308909  0.532708  0.313126  1
  Ni  Ni10  1  0.595762  0.417215  0.308674  1
  Ni  Ni11  1  0.808909  0.532708  0.313126  1
  Ni  Ni12  1  0.095762  0.417215  0.308674  1
  Ni  Ni13  1  0.250928  0.914789  0.349411  1
  Ni  Ni14  1  0.750928  0.914789  0.349411  1
  Ni  Ni15  1  0.553871  0.638612  0.329689  1
  Ni  Ni16  1  0.051833  0.251625  0.342901  1
  Ni  Ni17  1  0.053871  0.638612  0.329689  1
  Ni  Ni18  1  0.551833  0.251625  0.342901  1
  Ni  Ni19  1  0.003323  0.848272  0.337847  1
  Ni  Ni20  1  0.503323  0.848272  0.337847  1
  Ni  Ni21  1  0.478671  0.458401  0.354009  1
  Ni  Ni22  1  0.803315  0.106240  0.327606  1
  Ni  Ni23  1  0.978671  0.458401  0.354009  1
  Ni  Ni24  1  0.303315  0.106240  0.327606  1
  Ni  Ni25  1  0.421801  0.785155  0.390554  1
  Ni  Ni26  1  0.921801  0.785155  0.390554  1
  Ni  Ni27  1  0.732003  0.522631  0.366911  1
  Ni  Ni28  1  0.325162  0.154743  0.380717  1
  Ni  Ni29  1  0.232003  0.522631  0.366911  1
  Ni  Ni30  1  0.825162  0.154743  0.380717  1
  Ni  Ni31  1  0.171175  0.721258  0.374652  1
  Ni  Ni32  1  0.671175  0.721258  0.374652  1
  Ni  Ni33  1  0.692276  0.330568  0.387026  1
  Ni  Ni34  1  0.078846  0.075844  0.365299  1
  Ni  Ni35  1  0.192276  0.330568  0.387026  1
  Ni  Ni36  1  0.578846  0.075844  0.365299  1
  Ni  Ni37  1  0.618143  0.673258  0.430926  1
  Ni  Ni38  1  0.118143  0.673258  0.430926  1
  Ni  Ni39  1  0.942809  0.402797  0.407573  1
  Ni  Ni40  1  0.537175  0.037127  0.420226  1
  Ni  Ni41  1  0.442809  0.402797  0.407573  1
  Ni  Ni42  1  0.037175  0.037127  0.420226  1
  Ni  Ni43  1  0.365914  0.599243  0.414372  1
  Ni  Ni44  1  0.865914  0.599243  0.414372  1
  Ni  Ni45  1  0.918520  0.218981  0.430337  1
  Ni  Ni46  1  0.288718  0.964399  0.403975  1
  Ni  Ni47  1  0.418520  0.218981  0.430337  1
  Ni  Ni48  1  0.788718  0.964399  0.403975  1
  Ni  Ni49  1  0.822696  0.561055  0.470645  1
  Ni  Ni50  1  0.322696  0.561055  0.470645  1
  Ni  Ni51  1  0.169390  0.298363  0.445629  1
  Ni  Ni52  1  0.741040  0.924659  0.459916  1
  Ni  Ni53  1  0.669390  0.298363  0.445629  1
  Ni  Ni54  1  0.241040  0.924659  0.459916  1
  Ni  Ni55  1  0.569521  0.485514  0.453927  1
  Ni  Ni56  1  0.069521  0.485514  0.453927  1
  Ni  Ni57  1  0.133164  0.110879  0.469202  1
  Ni  Ni58  1  0.489750  0.849325  0.443910  1
  Ni  Ni59  1  0.633164  0.110879  0.469202  1
  Ni  Ni60  1  0.989750  0.849325  0.443910  1
  Ni  Ni61  1  0.031823  0.449731  0.510288  1
  Ni  Ni62  1  0.531823  0.449731  0.510288  1
  Ni  Ni63  1  0.383199  0.187577  0.485713  1
  Ni  Ni64  1  0.948604  0.812914  0.500040  1
  Ni  Ni65  1  0.883199  0.187577  0.485713  1
  Ni  Ni66  1  0.448604  0.812914  0.500040  1
  Ni  Ni67  1  0.779539  0.374292  0.493803  1
  Ni  Ni68  1  0.279539  0.374292  0.493803  1
  Ni  Ni69  1  0.344944  -0.000370  0.508130  1
  Ni  Ni70  1  0.696319  0.737476  0.483555  1
  Ni  Ni71  1  0.844944  -0.000370  0.508130  1
  Ni  Ni72  1  0.196319  0.737476  0.483555  1
  Ni  Ni73  1  0.238393  0.337882  0.549933  1
  Ni  Ni74  1  0.738393  0.337882  0.549933  1
  Ni  Ni75  1  0.594979  0.076328  0.524641  1
  Ni  Ni76  1  0.158621  0.701693  0.539917  1
  Ni  Ni77  1  0.094979  0.076328  0.524641  1
  Ni  Ni78  1  0.658621  0.701693  0.539917  1
  Ni  Ni79  1  0.987102  0.262548  0.533927  1
  Ni  Ni80  1  0.487102  0.262548  0.533927  1
  Ni  Ni81  1  0.558752  0.888843  0.548215  1
  Ni  Ni82  1  0.905447  0.626151  0.523199  1
  Ni  Ni83  1  0.058752  0.888843  0.548215  1
  Ni  Ni84  1  0.405447  0.626151  0.523199  1
  Ni  Ni85  1  0.439425  0.222807  0.589868  1
  Ni  Ni86  1  0.939425  0.222807  0.589868  1
  Ni  Ni87  1  0.809623  0.968226  0.563506  1
  Ni  Ni88  1  0.362229  0.587964  0.579471  1
  Ni  Ni89  1  0.309623  0.968226  0.563506  1
  Ni  Ni90  1  0.862229  0.587964  0.579471  1
  Ni  Ni91  1  0.190968  0.150079  0.573617  1
  Ni  Ni92  1  0.690968  0.150079  0.573617  1
  Ni  Ni93  1  0.785334  0.784410  0.586271  1
  Ni  Ni94  1  0.110000  0.513948  0.562917  1
  Ni  Ni95  1  0.285334  0.784410  0.586271  1
  Ni  Ni96  1  0.610000  0.513948  0.562917  1
  Ni  Ni97  1  0.649297  0.111362  0.628544  1
  Ni  Ni98  1  0.149297  0.111362  0.628544  1
  Ni  Ni99  1  0.035866  0.856639  0.606817  1
  Ni  Ni100  1  0.556968  0.465949  0.619192  1
  Ni  Ni101  1  0.535866  0.856639  0.606817  1
  Ni  Ni102  1  0.056968  0.465949  0.619192  1
  Ni  Ni103  1  0.402981  0.032464  0.613127  1
  Ni  Ni104  1  0.902981  0.032464  0.613127  1
  Ni  Ni105  1  0.996140  0.664575  0.626933  1
  Ni  Ni106  1  0.306341  0.402052  0.603289  1
  Ni  Ni107  1  0.496140  0.664575  0.626933  1
  Ni  Ni108  1  0.806341  0.402052  0.603289  1
  Ni  Ni109  1  0.924827  0.080967  0.666237  1
  Ni  Ni110  1  0.424827  0.080967  0.666237  1
  Ni  Ni111  1  0.249471  0.728806  0.639835  1
  Ni  Ni112  1  0.724820  0.338935  0.655996  1
  Ni  Ni113  1  0.749471  0.728806  0.639835  1
  Ni  Ni114  1  0.224820  0.338935  0.655996  1
  Ni  Ni115  1  0.676309  0.935582  0.650942  1
  Ni  Ni116  1  0.176309  0.935582  0.650942  1
  Ni  Ni117  1  0.174272  0.548595  0.664154  1
  Ni  Ni118  1  0.477214  0.272418  0.644433  1
  Ni  Ni119  1  0.674272  0.548595  0.664154  1
  Ni  Ni120  1  0.977214  0.272418  0.644433  1
  Ni  Ni121  1  0.132380  0.769992  0.685169  1
  Ni  Ni122  1  0.632380  0.769992  0.685169  1
  Ni  Ni123  1  0.419233  0.654499  0.680717  1
  Ni  Ni124  1  0.951121  0.268397  0.698851  1
  Ni  Ni125  1  0.919233  0.654499  0.680717  1
  Ni  Ni126  1  0.451121  0.268397  0.698851  1
  Ni  Ni127  1  0.923640  0.864635  0.662181  1
  Ni  Ni128  1  0.423640  0.864635  0.662181  1
  Ni  Ni129  1  0.416635  0.466405  0.667856  1
  Ni  Ni130  1  0.688195  0.161383  0.680723  1
  Ni  Ni131  1  0.916635  0.466405  0.667856  1
  Ni  Ni132  1  0.188195  0.161383  0.680723  1
  H  H133  1  0.819657  0.969753  0.260909  1
  H  H134  1  0.319657  0.969753  0.260909  1
  H  H135  1  0.321263  0.549019  0.274798  1
  H  H136  1  0.061282  0.357802  0.274625  1
  H  H137  1  0.821263  0.549019  0.274798  1
  H  H138  1  0.561282  0.357802  0.274625  1
  H  H139  1  0.031844  0.095361  0.278151  1
  H  H140  1  0.531844  0.095361  0.278151  1
  H  H141  1  0.483414  0.742789  0.310529  1
  H  H142  1  0.977066  0.341993  0.323699  1
  H  H143  1  0.983414  0.742789  0.310529  1
  H  H144  1  0.477066  0.341993  0.323699  1
  H  H145  1  0.881675  0.034259  0.294221  1
  H  H146  1  0.381675  0.034259  0.294221  1
  H  H147  1  0.255657  0.773400  0.284398  1
  H  H148  1  0.758581  0.420440  0.295342  1
  H  H149  1  0.755657  0.773400  0.284398  1
  H  H150  1  0.258581  0.420440  0.295342  1
  H  H151  1  0.623541  0.985840  0.274605  1
  H  H152  1  0.123541  0.985840  0.274605  1
  H  H153  1  0.197048  0.635523  0.299623  1
  H  H154  1  0.647592  0.296560  0.311396  1
  H  H155  1  0.697048  0.635523  0.299623  1
  H  H156  1  0.147592  0.296560  0.311396  1
  H  H157  1  0.694204  0.868566  0.263873  1
  H  H158  1  0.194204  0.868566  0.263873  1
  H  H159  1  0.069249  0.478245  0.274285  1
  H  H160  1  0.781682  0.150041  0.286283  1
  H  H161  1  0.569249  0.478245  0.274285  1
  H  H162  1  0.281682  0.150041  0.286283  1
  H  H163  1  0.902267  0.867307  0.269427  1
  H  H164  1  0.402267  0.867307  0.269427  1
  H  H165  1  0.427603  0.440936  0.314893  1
  H  H166  1  0.810054  0.296142  0.285761  1
  H  H167  1  0.927603  0.440936  0.314893  1
  H  H168  1  0.310054  0.296142  0.285761  1
  H  H169  1  0.120655  0.904909  0.312588  1
  H  H170  1  0.620655  0.904909  0.312588  1
  H  H171  1  0.623481  0.521070  0.327421  1
  H  H172  1  0.135149  0.132766  0.325429  1
  H  H173  1  0.123481  0.521070  0.327421  1
  H  H174  1  0.635149  0.132766  0.325429  1
  H  H175  1  0.210824  0.013063  0.312276  1
  H  H176  1  0.710824  0.013063  0.312276  1
  H  H177  1  0.721803  0.629678  0.342399  1
  H  H178  1  0.220847  0.212554  0.352223  1
  H  H179  1  0.221803  0.629678  0.342399  1
  H  H180  1  0.720847  0.212554  0.352223  1
  H  H181  1  0.084017  0.962700  0.344727  1
  H  H182  1  0.584017  0.962700  0.344727  1
  H  H183  1  0.421976  0.631535  0.303322  1
  H  H184  1  0.892914  0.225358  0.311672  1
  H  H185  1  0.921976  0.631535  0.303322  1
  H  H186  1  0.392914  0.225358  0.311672  1
  H  H187  1  0.886140  0.957473  0.320772  1
  H  H188  1  0.386140  0.957473  0.320772  1
  H  H189  1  0.389544  0.586051  0.340183  1
  H  H190  1  0.878962  0.213586  0.348311  1
  H  H191  1  0.889544  0.586051  0.340183  1
  H  H192  1  0.378962  0.213586  0.348311  1
  H  H193  1  0.851862  0.840778  0.317063  1
  H  H194  1  0.351862  0.840778  0.317063  1
  H  H195  1  0.278547  0.446093  0.337191  1
  H  H196  1  0.913312  0.050883  0.349496  1
  H  H197  1  0.778547  0.446093  0.337191  1
  H  H198  1  0.413312  0.050883  0.349496  1
  H  H199  1  0.153745  0.767317  0.336884  1
  H  H200  1  0.653745  0.767317  0.336884  1
  H  H201  1  0.640383  0.377954  0.347466  1
  H  H202  1  0.987826  0.134573  0.329648  1
  H  H203  1  0.140383  0.377954  0.347466  1
  H  H204  1  0.487826  0.134573  0.329648  1
  H  H205  1  0.334963  0.791099  0.355797  1
  H  H206  1  0.834963  0.791099  0.355797  1
  H  H207  1  0.834160  0.390327  0.369193  1
  H  H208  1  0.436453  0.036413  0.388454  1
  H  H209  1  0.334160  0.390327  0.369193  1
  H  H210  1  0.936453  0.036413  0.388454  1
  H  H211  1  0.392369  0.896560  0.372354  1
  H  H212  1  0.892369  0.896560  0.372354  1
  H  H213  1  0.903110  0.511712  0.385538  1
  H  H214  1  0.488846  0.144084  0.397261  1
  H  H215  1  0.403110  0.511712  0.385538  1
  H  H216  1  0.988846  0.144084  0.397261  1
  H  H217  1  0.256313  0.846323  0.384699  1
  H  H218  1  0.756313  0.846323  0.384699  1
  H  H219  1  0.580062  0.587547  0.362737  1
  H  H220  1  0.128549  0.204936  0.375753  1
  H  H221  1  0.080062  0.587547  0.362737  1
  H  H222  1  0.628549  0.204936  0.375753  1
  H  H223  1  0.087719  0.834038  0.369099  1
  H  H224  1  0.587719  0.834038  0.369099  1
  H  H225  1  0.592676  0.447665  0.383386  1
  H  H226  1  0.186528  0.078079  0.397744  1
  H  H227  1  0.092676  0.447665  0.383386  1
  H  H228  1  0.686528  0.078079  0.397744  1
  H  H229  1  0.988911  0.727345  0.353785  1
  H  H230  1  0.488911  0.727345  0.353785  1
  H  H231  1  0.524305  0.338531  0.374257  1
  H  H232  1  0.139331  0.973633  0.386057  1
  H  H233  1  0.024305  0.338531  0.374257  1
  H  H234  1  0.639331  0.973633  0.386057  1
  H  H235  1  0.325022  0.650474  0.382000  1
  H  H236  1  0.825022  0.650474  0.382000  1
  H  H237  1  0.869770  0.276894  0.395917  1
  H  H238  1  0.257563  0.039719  0.364716  1
  H  H239  1  0.369770  0.276894  0.395917  1
  H  H240  1  0.757563  0.039719  0.364716  1
  H  H241  1  0.521379  0.674361  0.397869  1
  H  H242  1  0.021379  0.674361  0.397869  1
  H  H243  1  0.056610  0.292870  0.414213  1
  H  H244  1  0.638961  0.921832  0.427350  1
  H  H245  1  0.556610  0.292870  0.414213  1
  H  H246  1  0.138961  0.921832  0.427350  1
  H  H247  1  0.573361  0.780506  0.410210  1
  H  H248  1  0.073361  0.780506  0.410210  1
  H  H249  1  0.118054  0.400724  0.422689  1
  H  H250  1  0.699805  0.028569  0.437447  1
  H  H251  1  0.618054  0.400724  0.422689  1
  H  H252  1  0.199805  0.028569  0.437447  1
  H  H253  1  0.449060  0.723975  0.425415  1
  H  H254  1  0.949060  0.723975  0.425415  1
  H  H255  1  0.781704  0.461137  0.399530  1
  H  H256  1  0.366821  0.092124  0.415101  1
  H  H257  1  0.281704  0.461137  0.399530  1
  H  H258  1  0.866821  0.092124  0.415101  1
  H  H259  1  0.272079  0.718771  0.407436  1
  H  H260  1  0.772079  0.718771  0.407436  1
  H  H261  1  0.802666  0.336156  0.422146  1
  H  H262  1  0.388015  0.963414  0.437117  1
  H  H263  1  0.302666  0.336156  0.422146  1
  H  H264  1  0.888015  0.963414  0.437117  1
  H  H265  1  0.195246  0.612076  0.399085  1
  H  H266  1  0.695246  0.612076  0.399085  1
  H  H267  1  0.749953  0.229661  0.411778  1
  H  H268  1  0.331876  0.858324  0.425512  1
  H  H269  1  0.249953  0.229661  0.411778  1
  H  H270  1  0.831876  0.858324  0.425512  1
  H  H271  1  0.522039  0.535147  0.420261  1
  H  H272  1  0.022039  0.535147  0.420261  1
  H  H273  1  0.090753  0.166559  0.435664  1
  H  H274  1  0.460412  0.908996  0.410323  1
  H  H275  1  0.590753  0.166559  0.435664  1
  H  H276  1  0.960412  0.908996  0.410323  1
  H  H277  1  0.720903  0.560521  0.437199  1
  H  H278  1  0.220903  0.560521  0.437199  1
  H  H279  1  0.275204  0.182955  0.453003  1
  H  H280  1  0.843073  0.809162  0.467158  1
  H  H281  1  0.775204  0.182955  0.453003  1
  H  H282  1  0.343073  0.809162  0.467158  1
  H  H283  1  0.775554  0.666331  0.449849  1
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  H  H528  1  0.346468  0.152948  0.699622  1
