# generated using pymatgen
data_Ni3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62197420
_cell_length_b   5.98279632
_cell_length_c   51.13954497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.48249238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3H
_chemical_formula_sum   'Ni66 H22'
_cell_volume   1719.50931362
_cell_formula_units_Z   22
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  0.613818  0.727252  0.252437  1
  Ni  Ni2  1  0.683210  0.351220  0.268973  1
  Ni  Ni3  1  0.017577  0.683962  0.268786  1
  Ni  Ni4  1  0.356759  1.022200  0.268246  1
  Ni  Ni5  1  0.285843  0.403059  0.251823  1
  Ni  Ni6  1  0.955243  0.082305  0.250606  1
  Ni  Ni7  1  0.395645  0.623358  0.290941  1
  Ni  Ni8  1  0.466260  0.238364  0.309866  1
  Ni  Ni9  1  0.799891  0.572157  0.309358  1
  Ni  Ni10  1  0.141134  0.910347  0.309973  1
  Ni  Ni11  1  0.069046  0.291152  0.290839  1
  Ni  Ni12  1  0.739236  0.964239  0.290040  1
  Ni  Ni13  1  0.181546  0.506287  0.331481  1
  Ni  Ni14  1  0.254186  0.121481  0.352157  1
  Ni  Ni15  1  0.588511  0.450991  0.352295  1
  Ni  Ni16  1  0.930433  0.792856  0.352429  1
  Ni  Ni17  1  0.857193  0.178430  0.331496  1
  Ni  Ni18  1  0.527126  0.850530  0.331196  1
  Ni  Ni19  1  0.973634  0.388981  0.373334  1
  Ni  Ni20  1  0.044248  1.003951  0.394402  1
  Ni  Ni21  1  0.376646  0.331659  0.394556  1
  Ni  Ni22  1  0.720268  0.675158  0.394641  1
  Ni  Ni23  1  0.648761  0.060598  0.373403  1
  Ni  Ni24  1  0.317571  0.733003  0.373157  1
  Ni  Ni25  1  0.763572  0.272170  0.415217  1
  Ni  Ni26  1  0.833923  0.886782  0.436487  1
  Ni  Ni27  1  0.165772  0.213921  0.436684  1
  Ni  Ni28  1  0.509634  0.557529  0.436669  1
  Ni  Ni29  1  0.439182  0.943123  0.415363  1
  Ni  Ni30  1  0.107790  0.615964  0.415140  1
  Ni  Ni31  1  0.553318  0.155119  0.457186  1
  Ni  Ni32  1  0.623493  0.769514  0.478504  1
  Ni  Ni33  1  0.955188  0.096614  0.478734  1
  Ni  Ni34  1  0.299220  0.440322  0.478683  1
  Ni  Ni35  1  0.229045  0.825927  0.457365  1
  Ni  Ni36  1  0.897350  0.498827  0.457135  1
  Ni  Ni37  1  0.342904  1.037912  0.499200  1
  Ni  Ni38  1  0.413356  0.652318  0.520506  1
  Ni  Ni39  1  0.744748  0.979477  0.520729  1
  Ni  Ni40  1  0.088966  0.323271  0.520652  1
  Ni  Ni41  1  0.018615  0.708659  0.499382  1
  Ni  Ni42  1  0.686766  0.381519  0.499185  1
  Ni  Ni43  1  0.132270  0.920283  0.541227  1
  Ni  Ni44  1  0.203777  0.534843  0.562466  1
  Ni  Ni45  1  0.534967  0.862438  0.562712  1
  Ni  Ni46  1  0.878904  0.206460  0.562535  1
  Ni  Ni47  1  0.808290  0.591490  0.541467  1
  Ni  Ni48  1  0.475892  0.263782  0.541313  1
  Ni  Ni49  1  0.922105  0.802585  0.583440  1
  Ni  Ni50  1  -0.004655  0.417011  0.604373  1
  Ni  Ni51  1  0.325412  0.744911  0.604673  1
  Ni  Ni52  1  0.670992  0.089154  0.604388  1
  Ni  Ni53  1  0.598352  0.473960  0.583712  1
  Ni  Ni54  1  0.264027  0.144450  0.583574  1
  Ni  Ni55  1  0.711404  0.685094  0.625896  1
  Ni  Ni56  1  0.783492  0.304289  0.645030  1
  Ni  Ni57  1  0.113302  0.631202  0.645829  1
  Ni  Ni58  1  0.456893  0.972083  0.644928  1
  Ni  Ni59  1  0.386278  0.357077  0.626003  1
  Ni  Ni60  1  0.052647  1.023284  0.626511  1
  Ni  Ni61  1  0.495779  0.573241  0.667623  1
  Ni  Ni62  1  0.566695  0.192382  0.684046  1
  Ni  Ni63  1  0.897295  0.513136  0.685263  1
  Ni  Ni64  1  0.238720  0.868189  0.683432  1
  Ni  Ni65  1  0.169328  0.244221  0.666896  1
  Ni  Ni66  1  0.834961  0.911479  0.667083  1
  H  H67  1  0.543777  0.484882  0.239909  1
  H  H68  1  0.213291  0.163408  0.237563  1
  H  H69  1  0.496862  0.542228  0.321446  1
  H  H70  1  0.053031  0.974109  0.276695  1
  H  H71  1  0.281563  0.426529  0.363082  1
  H  H72  1  0.837424  0.871283  0.320901  1
  H  H73  1  0.070435  0.309754  0.405100  1
  H  H74  1  0.624787  0.755382  0.362865  1
  H  H75  1  0.859501  0.192867  0.447093  1
  H  H76  1  0.414301  0.636935  0.404773  1
  H  H77  1  0.648800  0.075740  0.489086  1
  H  H78  1  0.203738  0.519701  0.446783  1
  H  H79  1  0.438237  0.958506  0.531096  1
  H  H80  1  -0.006963  0.402574  0.488776  1
  H  H81  1  0.227751  0.840059  0.573003  1
  H  H82  1  0.782103  0.285687  0.530769  1
  H  H83  1  0.015114  0.724158  0.614968  1
  H  H84  1  0.570975  0.168912  0.572787  1
  H  H85  1  0.799507  0.621332  0.659174  1
  H  H86  1  0.355676  1.053213  0.614423  1
  H  H87  1  0.639247  0.432033  0.698306  1
  H  H88  1  0.308761  0.110559  0.695959  1
