# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96713413
_cell_length_b   10.59635976
_cell_length_c   49.17092780
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni36 H108'
_cell_volume   1545.97432394
_cell_formula_units_Z   36
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  0.763622  0.550668  0.347544  1
  Ni  Ni2  1  0.763622  0.806819  0.300967  1
  Ni  Ni3  1  0.763622  0.194588  0.320342  1
  Ni  Ni4  1  0.263622  0.396826  0.320684  1
  Ni  Ni5  1  0.263622  0.750346  0.341304  1
  Ni  Ni6  1  0.263622  0.975888  0.321325  1
  Ni  Ni7  1  0.763622  0.646231  0.417628  1
  Ni  Ni8  1  0.763622  0.917337  0.367561  1
  Ni  Ni9  1  0.763622  0.277947  0.392020  1
  Ni  Ni10  1  0.263622  0.484625  0.389183  1
  Ni  Ni11  1  0.263622  0.851094  0.411453  1
  Ni  Ni12  1  0.263622  0.127135  0.361248  1
  Ni  Ni13  1  0.763622  0.717018  0.488760  1
  Ni  Ni14  1  0.763622  0.006221  0.440831  1
  Ni  Ni15  1  0.763622  0.362622  0.464352  1
  Ni  Ni16  1  0.263622  0.566095  0.458775  1
  Ni  Ni17  1  0.263622  0.916974  0.480713  1
  Ni  Ni18  1  0.263622  0.209411  0.434629  1
  Ni  Ni19  1  0.763622  0.773765  0.557521  1
  Ni  Ni20  1  0.763622  0.066203  0.511437  1
  Ni  Ni21  1  0.763622  0.417081  0.533375  1
  Ni  Ni22  1  0.263622  0.620555  0.527798  1
  Ni  Ni23  1  0.263622  0.976955  0.551319  1
  Ni  Ni24  1  0.263622  0.266158  0.503390  1
  Ni  Ni25  1  0.763622  0.856041  0.630902  1
  Ni  Ni26  1  0.763622  0.132083  0.580697  1
  Ni  Ni27  1  0.763622  0.498551  0.602967  1
  Ni  Ni28  1  0.263622  0.705230  0.600130  1
  Ni  Ni29  1  0.263622  0.065839  0.624589  1
  Ni  Ni30  1  0.263622  0.336945  0.574522  1
  Ni  Ni31  1  0.763622  0.007288  0.670825  1
  Ni  Ni32  1  0.763622  0.232831  0.650846  1
  Ni  Ni33  1  0.763622  0.586350  0.671466  1
  Ni  Ni34  1  0.263622  0.788588  0.671808  1
  Ni  Ni35  1  0.263622  0.176358  0.691183  1
  Ni  Ni36  1  0.263622  0.432508  0.644606  1
  H  H37  1  0.263622  0.462170  0.352247  1
  H  H38  1  0.263622  0.738510  0.300693  1
  H  H39  1  0.263622  0.123305  0.318318  1
  H  H40  1  0.263622  0.566440  0.329436  1
  H  H41  1  0.263622  0.935872  0.352417  1
  H  H42  1  0.263622  0.255294  0.295698  1
  H  H43  1  0.263622  0.471646  0.287373  1
  H  H44  1  0.263622  0.891080  0.288297  1
  H  H45  1  0.263622  0.249466  0.332524  1
  H  H46  1  0.763622  0.485942  0.313105  1
  H  H47  1  0.763622  0.865868  0.331319  1
  H  H48  1  0.763622  0.146522  0.283154  1
  H  H49  1  0.763622  0.366424  0.330088  1
  H  H50  1  0.763622  0.738354  0.270589  1
  H  H51  1  0.763622  0.956884  0.296929  1
  H  H52  1  0.763622  0.341673  0.295256  1
  H  H53  1  0.763622  0.691033  0.323175  1
  H  H54  1  0.763622  0.055510  0.340387  1
  H  H55  1  0.263622  0.554874  0.422152  1
  H  H56  1  0.263622  0.825092  0.374693  1
  H  H57  1  0.263622  0.190914  0.396704  1
  H  H58  1  0.263622  0.666496  0.401828  1
  H  H59  1  0.263622  0.028755  0.424394  1
  H  H60  1  0.263622  0.303258  0.377113  1
  H  H61  1  0.263622  0.607437  0.361021  1
  H  H62  1  0.263622  0.979697  0.382818  1
  H  H63  1  0.263622  0.332527  0.407576  1
  H  H64  1  0.763622  0.574868  0.384612  1
  H  H65  1  0.763622  0.938602  0.406421  1
  H  H66  1  0.763622  0.210582  0.356884  1
  H  H67  1  0.763622  0.462021  0.404497  1
  H  H68  1  0.763622  0.730325  0.355665  1
  H  H69  1  0.763622  0.101186  0.377045  1
  H  H70  1  0.763622  0.427500  0.374281  1
  H  H71  1  0.763622  0.796106  0.397155  1
  H  H72  1  0.763622  0.152249  0.419849  1
  H  H73  1  0.263622  0.624124  0.492137  1
  H  H74  1  0.263622  0.914638  0.444254  1
  H  H75  1  0.263622  0.269652  0.467428  1
  H  H76  1  0.263622  0.739913  0.471853  1
  H  H77  1  0.263622  0.090286  0.494695  1
  H  H78  1  0.263622  0.387074  0.447989  1
  H  H79  1  0.263622  0.699905  0.431602  1
  H  H80  1  0.263622  0.056373  0.454789  1
  H  H81  1  0.263622  0.410201  0.478497  1
  H  H82  1  0.763622  0.656267  0.454279  1
  H  H83  1  0.763622  0.008409  0.477070  1
  H  H84  1  0.763622  0.296457  0.429366  1
  H  H85  1  0.763622  0.540403  0.474566  1
  H  H86  1  0.763622  0.827972  0.426992  1
  H  H87  1  0.763622  0.186146  0.450180  1
  H  H88  1  0.763622  0.513901  0.444095  1
  H  H89  1  0.763622  0.867014  0.466856  1
  H  H90  1  0.763622  0.217309  0.489731  1
  H  H91  1  0.263622  0.686719  0.562784  1
  H  H92  1  0.263622  0.974768  0.515080  1
  H  H93  1  0.263622  0.326909  0.537871  1
  H  H94  1  0.263622  0.797030  0.541970  1
  H  H95  1  0.263622  0.155204  0.565158  1
  H  H96  1  0.263622  0.442773  0.517584  1
  H  H97  1  0.263622  0.765868  0.502419  1
  H  H98  1  0.263622  0.116162  0.525293  1
  H  H99  1  0.263622  0.469275  0.548055  1
  H  H100  1  0.763622  0.713524  0.524722  1
  H  H101  1  0.763622  0.068538  0.547895  1
  H  H102  1  0.763622  0.359052  0.500013  1
  H  H103  1  0.763622  0.596102  0.544161  1
  H  H104  1  0.763622  0.892890  0.497455  1
  H  H105  1  0.763622  0.243263  0.520297  1
  H  H106  1  0.763622  0.572975  0.513652  1
  H  H107  1  0.763622  0.926804  0.537361  1
  H  H108  1  0.763622  0.283271  0.560548  1
  H  H109  1  0.263622  0.772595  0.635265  1
  H  H110  1  0.263622  0.044574  0.585728  1
  H  H111  1  0.263622  0.408308  0.607538  1
  H  H112  1  0.263622  0.881990  0.615105  1
  H  H113  1  0.263622  0.252851  0.636485  1
  H  H114  1  0.263622  0.521155  0.587653  1
  H  H115  1  0.263622  0.830927  0.572301  1
  H  H116  1  0.263622  0.187070  0.594995  1
  H  H117  1  0.263622  0.555676  0.617869  1
  H  H118  1  0.763622  0.792262  0.595446  1
  H  H119  1  0.763622  0.158084  0.617457  1
  H  H120  1  0.763622  0.428302  0.569998  1
  H  H121  1  0.763622  0.679918  0.615037  1
  H  H122  1  0.763622  0.954421  0.567755  1
  H  H123  1  0.763622  0.316680  0.590322  1
  H  H124  1  0.763622  0.650649  0.584574  1
  H  H125  1  0.763622  0.003479  0.609332  1
  H  H126  1  0.763622  0.375739  0.631129  1
  H  H127  1  0.263622  0.836654  0.708996  1
  H  H128  1  0.263622  0.117308  0.660831  1
  H  H129  1  0.263622  0.497234  0.679045  1
  H  H130  1  0.263622  0.026292  0.695221  1
  H  H131  1  0.263622  0.244822  0.721561  1
  H  H132  1  0.263622  0.616753  0.662062  1
  H  H133  1  0.263622  0.927666  0.651763  1
  H  H134  1  0.263622  0.292143  0.668975  1
  H  H135  1  0.263622  0.641503  0.696893  1
  H  H136  1  0.763622  0.859871  0.673832  1
  H  H137  1  0.763622  0.244666  0.691457  1
  H  H138  1  0.763622  0.521006  0.639903  1
  H  H139  1  0.763622  0.727882  0.696452  1
  H  H140  1  0.763622  0.047304  0.639733  1
  H  H141  1  0.763622  0.416737  0.662714  1
  H  H142  1  0.763622  0.733710  0.659626  1
  H  H143  1  0.763622  0.092096  0.703853  1
  H  H144  1  0.763622  0.511530  0.704777  1
