# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16247037
_cell_length_b   8.21823917
_cell_length_c   51.69173298
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni72 H72'
_cell_volume   2080.55257546
_cell_formula_units_Z   72
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  0.974321  0.426329  0.264732  1
  Ni  Ni2  1  0.204842  0.878570  0.283206  1
  Ni  Ni3  1  0.319650  0.604074  0.293648  1
  Ni  Ni4  1  0.094661  0.162067  0.274402  1
  Ni  Ni5  1  0.811921  0.605820  0.293582  1
  Ni  Ni6  1  0.590945  0.157587  0.273975  1
  Ni  Ni7  1  0.925158  0.324898  0.308610  1
  Ni  Ni8  1  0.702824  0.884908  0.283384  1
  Ni  Ni9  1  0.430218  0.331218  0.306090  1
  Ni  Ni10  1  0.648459  0.770553  0.330745  1
  Ni  Ni11  1  0.757953  0.492197  0.343319  1
  Ni  Ni12  1  0.534520  0.046704  0.319392  1
  Ni  Ni13  1  0.260221  0.491995  0.343250  1
  Ni  Ni14  1  0.037735  0.046092  0.319282  1
  Ni  Ni15  1  0.367368  0.209314  0.356213  1
  Ni  Ni16  1  0.146346  0.767005  0.330332  1
  Ni  Ni17  1  0.867222  0.208046  0.356622  1
  Ni  Ni18  1  0.085629  0.645381  0.381359  1
  Ni  Ni19  1  0.195534  0.365428  0.394072  1
  Ni  Ni20  1  0.976366  0.925985  0.368999  1
  Ni  Ni21  1  0.695427  0.365373  0.394047  1
  Ni  Ni22  1  0.475396  0.926036  0.368965  1
  Ni  Ni23  1  0.804713  0.084087  0.406841  1
  Ni  Ni24  1  0.585878  0.646247  0.381533  1
  Ni  Ni25  1  0.304908  0.084360  0.406851  1
  Ni  Ni26  1  0.523601  0.521905  0.431944  1
  Ni  Ni27  1  0.633129  0.241112  0.444616  1
  Ni  Ni28  1  0.413889  0.802844  0.419385  1
  Ni  Ni29  1  0.133075  0.241099  0.444613  1
  Ni  Ni30  1  0.914270  0.802802  0.419378  1
  Ni  Ni31  1  0.242471  0.959974  0.457239  1
  Ni  Ni32  1  0.023488  0.521774  0.431917  1
  Ni  Ni33  1  0.742457  0.959898  0.457220  1
  Ni  Ni34  1  0.961291  0.397783  0.482435  1
  Ni  Ni35  1  0.070756  0.116839  0.495076  1
  Ni  Ni36  1  0.851831  0.678739  0.469797  1
  Ni  Ni37  1  0.570738  0.116826  0.495072  1
  Ni  Ni38  1  0.351813  0.678725  0.469793  1
  Ni  Ni39  1  0.680112  0.835667  0.507648  1
  Ni  Ni40  1  0.461278  0.397782  0.482434  1
  Ni  Ni41  1  0.180098  0.835590  0.507629  1
  Ni  Ni42  1  0.399081  0.273790  0.532951  1
  Ni  Ni43  1  0.508299  0.992762  0.545491  1
  Ni  Ni44  1  0.289495  0.554465  0.520256  1
  Ni  Ni45  1  1.008680  0.992721  0.545484  1
  Ni  Ni46  1  0.789441  0.554452  0.520253  1
  Ni  Ni47  1  0.117661  0.711205  0.558018  1
  Ni  Ni48  1  0.898968  0.273659  0.532925  1
  Ni  Ni49  1  0.617856  0.711477  0.558027  1
  Ni  Ni50  1  0.836691  0.149317  0.583335  1
  Ni  Ni51  1  0.947173  0.869528  0.595904  1
  Ni  Ni52  1  0.727142  0.430191  0.570821  1
  Ni  Ni53  1  0.446203  0.869579  0.595869  1
  Ni  Ni54  1  0.227035  0.430136  0.570796  1
  Ni  Ni55  1  0.555347  0.587518  0.608246  1
  Ni  Ni56  1  0.336940  0.150183  0.583510  1
  Ni  Ni57  1  0.055201  0.586250  0.608656  1
  Ni  Ni58  1  0.276223  0.028559  0.634537  1
  Ni  Ni59  1  0.384834  0.749472  0.645586  1
  Ni  Ni60  1  0.162348  0.303569  0.621619  1
  Ni  Ni61  1  0.888049  0.748861  0.645476  1
  Ni  Ni62  1  0.664616  0.303368  0.621549  1
  Ni  Ni63  1  0.992351  0.464347  0.658779  1
  Ni  Ni64  1  0.774110  0.025012  0.634124  1
  Ni  Ni65  1  0.497411  0.470666  0.656258  1
  Ni  Ni66  1  0.719745  0.910657  0.681485  1
  Ni  Ni67  1  0.831624  0.637977  0.690893  1
  Ni  Ni68  1  0.610648  0.189744  0.671286  1
  Ni  Ni69  1  0.327909  0.633498  0.690466  1
  Ni  Ni70  1  0.102919  0.191490  0.671220  1
  Ni  Ni71  1  0.448248  0.369235  0.700137  1
  Ni  Ni72  1  0.217727  0.916995  0.681662  1
  H  H73  1  0.087384  0.646891  0.269907  1
  H  H74  1  0.311373  0.100429  0.292796  1
  H  H75  1  0.206892  0.379199  0.280208  1
  H  H76  1  0.424595  0.823988  0.305084  1
  H  H77  1  0.696786  0.377780  0.280312  1
  H  H78  1  0.482130  0.949126  0.258662  1
  H  H79  1  0.602576  0.675109  0.269961  1
  H  H80  1  0.814841  0.101266  0.293152  1
  H  H81  1  0.538083  0.549125  0.317719  1
  H  H82  1  0.756815  0.987566  0.344383  1
  H  H83  1  0.643769  0.268356  0.331990  1
  H  H84  1  0.866777  0.707787  0.356306  1
  H  H85  1  0.150856  0.268204  0.331880  1
  H  H86  1  0.926090  0.824883  0.304604  1
  H  H87  1  0.036855  0.548260  0.317950  1
  H  H88  1  0.255700  0.985903  0.344376  1
  H  H89  1  0.976858  0.427649  0.368855  1
  H  H90  1  0.195173  0.864698  0.394199  1
  H  H91  1  0.086447  0.146040  0.381690  1
  H  H92  1  0.304635  0.584105  0.406726  1
  H  H93  1  0.585262  0.146052  0.381670  1
  H  H94  1  0.366785  0.707731  0.356278  1
  H  H95  1  0.476837  0.428099  0.368997  1
  H  H96  1  0.695234  0.865030  0.394198  1
  H  H97  1  0.414325  0.303255  0.419357  1
  H  H98  1  0.633018  0.740890  0.444583  1
  H  H99  1  0.523544  0.021983  0.432016  1
  H  H100  1  0.742489  0.459909  0.457193  1
  H  H101  1  0.023637  0.021971  0.432011  1
  H  H102  1  0.804927  0.584079  0.406715  1
  H  H103  1  0.914187  0.303098  0.419338  1
  H  H104  1  0.132975  0.740851  0.444595  1
  H  H105  1  0.851874  0.178850  0.469838  1
  H  H106  1  0.070692  0.616679  0.495030  1
  H  H107  1  0.961256  0.897786  0.482435  1
  H  H108  1  0.180138  0.335662  0.507679  1
  H  H109  1  0.461313  0.897778  0.482433  1
  H  H110  1  0.242431  0.459903  0.457190  1
  H  H111  1  0.351877  0.178885  0.469839  1
  H  H112  1  0.570695  0.616714  0.495031  1
  H  H113  1  0.289594  0.054713  0.520273  1
  H  H114  1  0.508382  0.492467  0.545531  1
  H  H115  1  0.398932  0.773593  0.532857  1
  H  H116  1  0.617642  0.211486  0.558153  1
  H  H117  1  0.899025  0.773581  0.532853  1
  H  H118  1  0.680080  0.335655  0.507676  1
  H  H119  1  0.789551  0.054674  0.520286  1
  H  H120  1  1.008244  0.492309  0.545512  1
  H  H121  1  0.727335  0.930534  0.570671  1
  H  H122  1  0.945733  0.367465  0.595872  1
  H  H123  1  0.837307  0.649512  0.583198  1
  H  H124  1  0.055784  0.087833  0.608590  1
  H  H125  1  0.336122  0.649524  0.583178  1
  H  H126  1  0.117935  0.211459  0.558142  1
  H  H127  1  0.227396  0.930867  0.570670  1
  H  H128  1  0.445711  0.367916  0.596013  1
  H  H129  1  0.166869  0.809661  0.620492  1
  H  H130  1  0.385714  0.247304  0.646918  1
  H  H131  1  0.271713  0.527361  0.632989  1
  H  H132  1  0.496479  0.970682  0.660264  1
  H  H133  1  0.778801  0.527209  0.632879  1
  H  H134  1  0.555792  0.087777  0.608563  1
  H  H135  1  0.665754  0.807998  0.620485  1
  H  H136  1  0.884486  0.246439  0.647149  1
  H  H137  1  0.607728  0.694298  0.671717  1
  H  H138  1  0.819994  0.120455  0.694907  1
  H  H139  1  0.725783  0.417784  0.684557  1
  H  H140  1  0.940439  0.846438  0.706206  1
  H  H141  1  0.215677  0.416365  0.684660  1
  H  H142  1  0.997974  0.971577  0.659785  1
  H  H143  1  0.111196  0.695135  0.672072  1
  H  H144  1  0.335185  0.148673  0.694961  1
