# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14422267
_cell_length_b   11.57686893
_cell_length_c   48.41665193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni96 H96'
_cell_volume   2810.39543942
_cell_formula_units_Z   96
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  0.393340  0.763557  0.264646  1
  Ni  Ni2  1  0.555562  0.081187  0.278700  1
  Ni  Ni3  1  0.708717  0.398089  0.292817  1
  Ni  Ni4  1  0.717839  0.898988  0.292549  1
  Ni  Ni5  1  0.871134  0.214265  0.312971  1
  Ni  Ni6  1  0.557441  0.585031  0.278841  1
  Ni  Ni7  1  0.208717  0.898089  0.292817  1
  Ni  Ni8  1  0.893340  0.263557  0.264646  1
  Ni  Ni9  1  0.055562  0.581187  0.278700  1
  Ni  Ni10  1  0.371134  0.714265  0.312971  1
  Ni  Ni11  1  0.057441  0.085031  0.278841  1
  Ni  Ni12  1  0.217839  0.398988  0.292549  1
  Ni  Ni13  1  0.873524  0.716628  0.310344  1
  Ni  Ni14  1  0.030009  0.029638  0.329711  1
  Ni  Ni15  1  0.187714  0.344549  0.347377  1
  Ni  Ni16  1  0.185303  0.844012  0.347507  1
  Ni  Ni17  1  0.343340  0.157025  0.366351  1
  Ni  Ni18  1  0.027589  0.527768  0.329326  1
  Ni  Ni19  1  0.687714  0.844549  0.347377  1
  Ni  Ni20  1  0.373524  0.216628  0.310344  1
  Ni  Ni21  1  0.530009  0.529638  0.329711  1
  Ni  Ni22  1  0.843340  0.657025  0.366351  1
  Ni  Ni23  1  0.527589  0.027768  0.329326  1
  Ni  Ni24  1  0.685303  0.344012  0.347507  1
  Ni  Ni25  1  0.342493  0.656715  0.366739  1
  Ni  Ni26  1  0.499175  0.969542  0.385269  1
  Ni  Ni27  1  0.655966  0.283412  0.403872  1
  Ni  Ni28  1  0.656122  0.783341  0.403805  1
  Ni  Ni29  1  0.812691  0.097054  0.422643  1
  Ni  Ni30  1  0.499418  0.470051  0.385446  1
  Ni  Ni31  1  0.155966  0.783412  0.403872  1
  Ni  Ni32  1  0.842493  0.156715  0.366739  1
  Ni  Ni33  1  0.999175  0.469542  0.385269  1
  Ni  Ni34  1  0.312691  0.597054  0.422643  1
  Ni  Ni35  1  0.999418  0.970051  0.385446  1
  Ni  Ni36  1  0.156122  0.283341  0.403805  1
  Ni  Ni37  1  0.813009  0.597047  0.422611  1
  Ni  Ni38  1  0.969389  0.910295  0.441249  1
  Ni  Ni39  1  0.126197  0.223784  0.459892  1
  Ni  Ni40  1  0.126143  0.723860  0.459921  1
  Ni  Ni41  1  0.282876  0.037188  0.478560  1
  Ni  Ni42  1  0.969447  0.410195  0.441214  1
  Ni  Ni43  1  0.626197  0.723784  0.459892  1
  Ni  Ni44  1  0.313009  0.097047  0.422611  1
  Ni  Ni45  1  0.469389  0.410295  0.441249  1
  Ni  Ni46  1  0.782876  0.537188  0.478560  1
  Ni  Ni47  1  0.469447  0.910195  0.441214  1
  Ni  Ni48  1  0.626143  0.223860  0.459921  1
  Ni  Ni49  1  0.282784  0.537229  0.478574  1
  Ni  Ni50  1  0.439518  0.850556  0.497213  1
  Ni  Ni51  1  0.596213  0.164222  0.515920  1
  Ni  Ni52  1  0.596272  0.664122  0.515885  1
  Ni  Ni53  1  0.752652  0.977369  0.534523  1
  Ni  Ni54  1  0.439463  0.350632  0.497241  1
  Ni  Ni55  1  0.096213  0.664222  0.515920  1
  Ni  Ni56  1  0.782784  0.037229  0.478574  1
  Ni  Ni57  1  0.939518  0.350556  0.497213  1
  Ni  Ni58  1  0.252652  0.477369  0.534523  1
  Ni  Ni59  1  0.939463  0.850632  0.497241  1
  Ni  Ni60  1  0.096272  0.164122  0.515885  1
  Ni  Ni61  1  0.752969  0.477362  0.534491  1
  Ni  Ni62  1  0.909539  0.791075  0.553329  1
  Ni  Ni63  1  0.066242  0.104365  0.571688  1
  Ni  Ni64  1  0.066486  0.604874  0.571865  1
  Ni  Ni65  1  0.223167  0.917702  0.590395  1
  Ni  Ni66  1  0.909694  0.291004  0.553262  1
  Ni  Ni67  1  0.566242  0.604365  0.571688  1
  Ni  Ni68  1  0.252969  0.977362  0.534491  1
  Ni  Ni69  1  0.409539  0.291075  0.553329  1
  Ni  Ni70  1  0.723167  0.417702  0.590395  1
  Ni  Ni71  1  0.409694  0.791004  0.553262  1
  Ni  Ni72  1  0.566486  0.104874  0.571865  1
  Ni  Ni73  1  0.222320  0.417391  0.590783  1
  Ni  Ni74  1  0.380358  0.730404  0.609627  1
  Ni  Ni75  1  0.538071  0.046648  0.627808  1
  Ni  Ni76  1  0.535651  0.544778  0.627423  1
  Ni  Ni77  1  0.692136  0.857788  0.646790  1
  Ni  Ni78  1  0.377947  0.229867  0.609757  1
  Ni  Ni79  1  0.038071  0.546648  0.627808  1
  Ni  Ni80  1  0.722320  0.917391  0.590783  1
  Ni  Ni81  1  0.880358  0.230404  0.609627  1
  Ni  Ni82  1  0.192136  0.357788  0.646790  1
  Ni  Ni83  1  0.877947  0.729867  0.609757  1
  Ni  Ni84  1  0.035651  0.044778  0.627423  1
  Ni  Ni85  1  0.694527  0.360152  0.644163  1
  Ni  Ni86  1  0.847821  0.675428  0.664584  1
  Ni  Ni87  1  1.008220  0.989385  0.678293  1
  Ni  Ni88  1  1.010099  0.493229  0.678434  1
  Ni  Ni89  1  0.172320  0.810860  0.692488  1
  Ni  Ni90  1  0.856944  0.176327  0.664316  1
  Ni  Ni91  1  0.508220  0.489385  0.678293  1
  Ni  Ni92  1  0.194527  0.860152  0.644163  1
  Ni  Ni93  1  0.347821  0.175428  0.664584  1
  Ni  Ni94  1  0.672320  0.310860  0.692488  1
  Ni  Ni95  1  0.356944  0.676327  0.664316  1
  Ni  Ni96  1  0.510099  0.993229  0.678434  1
  H  H97  1  0.472552  0.918448  0.266906  1
  H  H98  1  0.626796  0.236505  0.281986  1
  H  H99  1  0.793098  0.556321  0.300967  1
  H  H100  1  0.637038  0.738148  0.281909  1
  H  H101  1  0.792113  0.055860  0.301236  1
  H  H102  1  0.485830  0.442240  0.266100  1
  H  H103  1  0.126796  0.736505  0.281986  1
  H  H104  1  0.293098  0.056321  0.300967  1
  H  H105  1  0.972552  0.418448  0.266906  1
  H  H106  1  0.985830  0.942240  0.266100  1
  H  H107  1  0.137038  0.238148  0.281909  1
  H  H108  1  0.292113  0.555860  0.301236  1
  H  H109  1  0.949929  0.871544  0.319283  1
  H  H110  1  0.110894  0.186323  0.339214  1
  H  H111  1  0.264185  0.499678  0.357618  1
  H  H112  1  0.103999  0.685524  0.339171  1
  H  H113  1  0.264084  0.999278  0.357681  1
  H  H114  1  0.950044  0.371544  0.319597  1
  H  H115  1  0.610894  0.686323  0.339214  1
  H  H116  1  0.764185  0.999678  0.357618  1
  H  H117  1  0.449929  0.371544  0.319283  1
  H  H118  1  0.450044  0.871544  0.319597  1
  H  H119  1  0.603999  0.185524  0.339171  1
  H  H120  1  0.764084  0.499278  0.357681  1
  H  H121  1  0.421150  0.813395  0.375861  1
  H  H122  1  0.577356  0.126744  0.394634  1
  H  H123  1  0.734576  0.440153  0.413286  1
  H  H124  1  0.578245  0.626888  0.394635  1
  H  H125  1  0.734270  0.940157  0.413277  1
  H  H126  1  0.421135  0.313643  0.375981  1
  H  H127  1  0.077356  0.626744  0.394634  1
  H  H128  1  0.234576  0.940153  0.413286  1
  H  H129  1  0.921150  0.313395  0.375861  1
  H  H130  1  0.921135  0.813643  0.375981  1
  H  H131  1  0.078245  0.126888  0.394635  1
  H  H132  1  0.234270  0.440157  0.413277  1
  H  H133  1  0.891126  0.753696  0.431886  1
  H  H134  1  0.047838  0.067064  0.450581  1
  H  H135  1  0.204478  0.380484  0.469232  1
  H  H136  1  0.047776  0.567057  0.450588  1
  H  H137  1  0.204500  0.880497  0.469233  1
  H  H138  1  0.891168  0.253650  0.431877  1
  H  H139  1  0.547838  0.567064  0.450581  1
  H  H140  1  0.704478  0.880484  0.469232  1
  H  H141  1  0.391126  0.253696  0.431886  1
  H  H142  1  0.391168  0.753650  0.431877  1
  H  H143  1  0.547776  0.067057  0.450588  1
  H  H144  1  0.704500  0.380497  0.469233  1
  H  H145  1  0.361161  0.693919  0.487901  1
  H  H146  1  0.517885  1.007359  0.506545  1
  H  H147  1  0.674493  0.320766  0.525257  1
  H  H148  1  0.517823  0.507352  0.506553  1
  H  H149  1  0.674535  0.820720  0.525248  1
  H  H150  1  0.361183  0.193932  0.487902  1
  H  H151  1  1.017885  0.507359  0.506545  1
  H  H152  1  0.174493  0.820766  0.525257  1
  H  H153  1  0.861161  0.193919  0.487901  1
  H  H154  1  0.861183  0.693932  0.487902  1
  H  H155  1  1.017823  1.007352  0.506553  1
  H  H156  1  0.174535  0.320720  0.525248  1
  H  H157  1  0.831391  0.634259  0.543857  1
  H  H158  1  0.987416  0.947528  0.562499  1
  H  H159  1  0.144526  0.260773  0.581153  1
  H  H160  1  0.988305  0.447672  0.562500  1
  H  H161  1  0.144511  0.761021  0.581272  1
  H  H162  1  0.831084  0.134263  0.543848  1
  H  H163  1  0.487416  0.447528  0.562499  1
  H  H164  1  0.644526  0.760773  0.581153  1
  H  H165  1  0.331391  0.134259  0.543857  1
  H  H166  1  0.331084  0.634263  0.543848  1
  H  H167  1  0.488305  0.947672  0.562500  1
  H  H168  1  0.644511  0.261021  0.581272  1
  H  H169  1  0.301577  0.575138  0.599453  1
  H  H170  1  0.461662  0.888892  0.617963  1
  H  H171  1  0.615617  0.202872  0.637537  1
  H  H172  1  0.454767  0.388093  0.617920  1
  H  H173  1  0.615732  0.702872  0.637851  1
  H  H174  1  0.301476  0.074738  0.599516  1
  H  H175  1  0.961662  0.388892  0.617963  1
  H  H176  1  0.115617  0.702872  0.637537  1
  H  H177  1  0.801577  0.075138  0.599453  1
  H  H178  1  0.801476  0.574738  0.599516  1
  H  H179  1  0.954767  0.888093  0.617920  1
  H  H180  1  0.115732  0.202872  0.637851  1
  H  H181  1  0.773548  0.518556  0.655898  1
  H  H182  1  0.928623  0.836268  0.675225  1
  H  H183  1  0.079831  0.132176  0.691034  1
  H  H184  1  0.938864  0.337912  0.675148  1
  H  H185  1  0.093109  0.655968  0.690228  1
  H  H186  1  0.772563  0.018096  0.656166  1
  H  H187  1  0.428623  0.336268  0.675225  1
  H  H188  1  0.579831  0.632176  0.691034  1
  H  H189  1  0.273548  0.018556  0.655898  1
  H  H190  1  0.272563  0.518096  0.656166  1
  H  H191  1  0.438864  0.837912  0.675148  1
  H  H192  1  0.593109  0.155968  0.690228  1
