# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64016506
_cell_length_b   13.13388162
_cell_length_c   52.29484080
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni84 H84'
_cell_volume   2500.19003565
_cell_formula_units_Z   84
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  1.013806  0.518096  0.303146  1
  Ni  Ni2  1  1.013806  0.292240  0.268572  1
  Ni  Ni3  1  1.013806  0.902795  0.284732  1
  Ni  Ni4  1  0.513806  0.402795  0.284732  1
  Ni  Ni5  1  0.513806  0.018096  0.303146  1
  Ni  Ni6  1  0.513806  0.792240  0.268572  1
  Ni  Ni7  1  0.513806  0.596831  0.276820  1
  Ni  Ni8  1  0.513806  0.210256  0.293838  1
  Ni  Ni9  1  0.513806  0.829158  0.314698  1
  Ni  Ni10  1  1.013806  0.329158  0.314698  1
  Ni  Ni11  1  1.013806  0.096831  0.276820  1
  Ni  Ni12  1  1.013806  0.710256  0.293838  1
  Ni  Ni13  1  1.013806  0.372196  0.366152  1
  Ni  Ni14  1  1.013806  0.136656  0.324428  1
  Ni  Ni15  1  1.013806  0.753923  0.344699  1
  Ni  Ni16  1  0.513806  0.253923  0.344699  1
  Ni  Ni17  1  0.513806  0.872196  0.366152  1
  Ni  Ni18  1  0.513806  0.636656  0.324428  1
  Ni  Ni19  1  0.513806  0.446000  0.334321  1
  Ni  Ni20  1  0.513806  0.063080  0.355352  1
  Ni  Ni21  1  0.513806  0.680905  0.376694  1
  Ni  Ni22  1  1.013806  0.180905  0.376694  1
  Ni  Ni23  1  1.013806  0.946000  0.334321  1
  Ni  Ni24  1  1.013806  0.563080  0.355352  1
  Ni  Ni25  1  1.013806  0.225701  0.428983  1
  Ni  Ni26  1  1.013806  0.989827  0.387072  1
  Ni  Ni27  1  1.013806  0.607719  0.408036  1
  Ni  Ni28  1  0.513806  0.107719  0.408036  1
  Ni  Ni29  1  0.513806  0.725701  0.428983  1
  Ni  Ni30  1  0.513806  0.489827  0.387072  1
  Ni  Ni31  1  0.513806  0.298787  0.397540  1
  Ni  Ni32  1  0.513806  0.916733  0.418498  1
  Ni  Ni33  1  0.513806  0.534638  0.439462  1
  Ni  Ni34  1  1.013806  0.034638  0.439462  1
  Ni  Ni35  1  1.013806  0.798787  0.397540  1
  Ni  Ni36  1  1.013806  0.416733  0.418498  1
  Ni  Ni37  1  1.013806  0.079454  0.491856  1
  Ni  Ni38  1  1.013806  0.843619  0.449932  1
  Ni  Ni39  1  1.013806  0.461528  0.470899  1
  Ni  Ni40  1  0.513806  0.961528  0.470899  1
  Ni  Ni41  1  0.513806  0.579454  0.491856  1
  Ni  Ni42  1  0.513806  0.343619  0.449932  1
  Ni  Ni43  1  0.513806  0.152576  0.460416  1
  Ni  Ni44  1  0.513806  0.770502  0.481373  1
  Ni  Ni45  1  0.513806  0.388411  0.502341  1
  Ni  Ni46  1  1.013806  0.888411  0.502341  1
  Ni  Ni47  1  1.013806  0.652576  0.460416  1
  Ni  Ni48  1  1.013806  0.270502  0.481373  1
  Ni  Ni49  1  1.013806  0.933243  0.554733  1
  Ni  Ni50  1  1.013806  0.697392  0.512810  1
  Ni  Ni51  1  1.013806  0.315297  0.533775  1
  Ni  Ni52  1  0.513806  0.815297  0.533775  1
  Ni  Ni53  1  0.513806  0.433243  0.554733  1
  Ni  Ni54  1  0.513806  0.197392  0.512810  1
  Ni  Ni55  1  0.513806  1.006329  0.523289  1
  Ni  Ni56  1  0.513806  0.624311  0.544236  1
  Ni  Ni57  1  0.513806  0.242203  0.565200  1
  Ni  Ni58  1  1.013806  0.742203  0.565200  1
  Ni  Ni59  1  1.013806  0.506329  0.523289  1
  Ni  Ni60  1  1.013806  0.124311  0.544236  1
  Ni  Ni61  1  1.013806  0.786030  0.617951  1
  Ni  Ni62  1  1.013806  0.551125  0.575578  1
  Ni  Ni63  1  1.013806  0.168950  0.596920  1
  Ni  Ni64  1  0.513806  0.668950  0.596920  1
  Ni  Ni65  1  0.513806  0.286030  0.617951  1
  Ni  Ni66  1  0.513806  0.051125  0.575578  1
  Ni  Ni67  1  0.513806  0.859834  0.586121  1
  Ni  Ni68  1  0.513806  0.478107  0.607574  1
  Ni  Ni69  1  0.513806  0.095374  0.627845  1
  Ni  Ni70  1  1.013806  0.595374  0.627845  1
  Ni  Ni71  1  1.013806  0.359834  0.586121  1
  Ni  Ni72  1  1.013806  0.978107  0.607574  1
  Ni  Ni73  1  1.013806  0.635199  0.675452  1
  Ni  Ni74  1  1.013806  0.402872  0.637574  1
  Ni  Ni75  1  1.013806  0.021774  0.658434  1
  Ni  Ni76  1  0.513806  0.521774  0.658434  1
  Ni  Ni77  1  0.513806  0.135199  0.675452  1
  Ni  Ni78  1  0.513806  0.902872  0.637574  1
  Ni  Ni79  1  0.513806  0.713934  0.649126  1
  Ni  Ni80  1  0.513806  0.329235  0.667540  1
  Ni  Ni81  1  0.513806  0.939791  0.683700  1
  Ni  Ni82  1  1.013806  0.439791  0.683700  1
  Ni  Ni83  1  1.013806  0.213934  0.649126  1
  Ni  Ni84  1  1.013806  0.829235  0.667540  1
  H  H85  1  0.513806  0.518668  0.302329  1
  H  H86  1  0.513806  0.295477  0.264312  1
  H  H87  1  0.513806  0.905072  0.281613  1
  H  H88  1  1.013806  0.405072  0.281613  1
  H  H89  1  1.013806  0.018668  0.302329  1
  H  H90  1  1.013806  0.795477  0.264312  1
  H  H91  1  1.013806  0.597246  0.273246  1
  H  H92  1  1.013806  0.210265  0.292260  1
  H  H93  1  1.013806  0.828497  0.313822  1
  H  H94  1  0.513806  0.328497  0.313822  1
  H  H95  1  0.513806  0.097246  0.273246  1
  H  H96  1  0.513806  0.710265  0.292260  1
  H  H97  1  0.513806  0.372063  0.366111  1
  H  H98  1  0.513806  0.135550  0.324257  1
  H  H99  1  0.513806  0.754168  0.345687  1
  H  H100  1  1.013806  0.254168  0.345687  1
  H  H101  1  1.013806  0.872063  0.366111  1
  H  H102  1  1.013806  0.635550  0.324257  1
  H  H103  1  1.013806  0.446372  0.334980  1
  H  H104  1  1.013806  0.063161  0.355919  1
  H  H105  1  1.013806  0.680941  0.376588  1
  H  H106  1  0.513806  0.180941  0.376588  1
  H  H107  1  0.513806  0.946372  0.334980  1
  H  H108  1  0.513806  0.563161  0.355919  1
  H  H109  1  0.513806  0.225687  0.428969  1
  H  H110  1  0.513806  0.990002  0.387048  1
  H  H111  1  0.513806  0.607739  0.408033  1
  H  H112  1  1.013806  0.107739  0.408033  1
  H  H113  1  1.013806  0.725687  0.428969  1
  H  H114  1  1.013806  0.490002  0.387048  1
  H  H115  1  1.013806  0.298876  0.397545  1
  H  H116  1  1.013806  0.916725  0.418482  1
  H  H117  1  1.013806  0.534636  0.439464  1
  H  H118  1  0.513806  0.034636  0.439464  1
  H  H119  1  0.513806  0.798876  0.397545  1
  H  H120  1  0.513806  0.416725  0.418482  1
  H  H121  1  0.513806  0.079457  0.491853  1
  H  H122  1  0.513806  0.843620  0.449937  1
  H  H123  1  0.513806  0.461526  0.470900  1
  H  H124  1  1.013806  0.961526  0.470900  1
  H  H125  1  1.013806  0.579457  0.491853  1
  H  H126  1  1.013806  0.343620  0.449937  1
  H  H127  1  1.013806  0.152574  0.460419  1
  H  H128  1  1.013806  0.770504  0.481372  1
  H  H129  1  1.013806  0.388410  0.502335  1
  H  H130  1  0.513806  0.888410  0.502335  1
  H  H131  1  0.513806  0.652574  0.460419  1
  H  H132  1  0.513806  0.270504  0.481372  1
  H  H133  1  0.513806  0.933154  0.554728  1
  H  H134  1  0.513806  0.697395  0.512809  1
  H  H135  1  0.513806  0.315305  0.533790  1
  H  H136  1  1.013806  0.815305  0.533790  1
  H  H137  1  1.013806  0.433154  0.554728  1
  H  H138  1  1.013806  0.197395  0.512809  1
  H  H139  1  1.013806  1.006344  0.523303  1
  H  H140  1  1.013806  0.624291  0.544240  1
  H  H141  1  1.013806  0.242028  0.565224  1
  H  H142  1  0.513806  0.742028  0.565224  1
  H  H143  1  0.513806  0.506344  0.523303  1
  H  H144  1  0.513806  0.124291  0.544240  1
  H  H145  1  0.513806  0.785659  0.617292  1
  H  H146  1  0.513806  0.551089  0.575684  1
  H  H147  1  0.513806  0.168869  0.596353  1
  H  H148  1  1.013806  0.668869  0.596353  1
  H  H149  1  1.013806  0.285659  0.617292  1
  H  H150  1  1.013806  0.051089  0.575684  1
  H  H151  1  1.013806  0.859968  0.586162  1
  H  H152  1  1.013806  0.477863  0.606586  1
  H  H153  1  1.013806  0.096481  0.628015  1
  H  H154  1  0.513806  0.596481  0.628015  1
  H  H155  1  0.513806  0.359968  0.586162  1
  H  H156  1  0.513806  0.977863  0.606586  1
  H  H157  1  0.513806  0.634784  0.679026  1
  H  H158  1  0.513806  0.403533  0.638451  1
  H  H159  1  0.513806  0.021765  0.660012  1
  H  H160  1  1.013806  0.521765  0.660012  1
  H  H161  1  1.013806  0.134784  0.679026  1
  H  H162  1  1.013806  0.903533  0.638451  1
  H  H163  1  1.013806  0.713362  0.649943  1
  H  H164  1  1.013806  0.326958  0.670659  1
  H  H165  1  1.013806  0.936553  0.687960  1
  H  H166  1  0.513806  0.436553  0.687960  1
  H  H167  1  0.513806  0.213362  0.649943  1
  H  H168  1  0.513806  0.826958  0.670659  1
