# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40671606
_cell_length_b   4.86530737
_cell_length_c   48.81084729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   110.20192426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni18 H54'
_cell_volume   759.25602747
_cell_formula_units_Z   18
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  0.330086  0.292171  0.302454  1
  Ni  Ni2  1  0.043286  0.721837  0.296197  1
  Ni  Ni3  1  0.104744  0.840564  0.345444  1
  Ni  Ni4  1  0.820379  0.273948  0.339935  1
  Ni  Ni5  1  0.879711  0.392287  0.392803  1
  Ni  Ni6  1  0.596328  0.827245  0.387261  1
  Ni  Ni7  1  0.656618  0.947483  0.439829  1
  Ni  Ni8  1  0.373112  0.382340  0.434294  1
  Ni  Ni9  1  0.433395  0.502446  0.486912  1
  Ni  Ni10  1  0.149905  0.937324  0.481377  1
  Ni  Ni11  1  0.210188  0.057430  0.533995  1
  Ni  Ni12  1  0.926682  0.492287  0.528460  1
  Ni  Ni13  1  0.986972  0.612525  0.581028  1
  Ni  Ni14  1  0.703589  0.047483  0.575486  1
  Ni  Ni15  1  0.762921  0.165822  0.628354  1
  Ni  Ni16  1  0.478556  0.599207  0.622845  1
  Ni  Ni17  1  0.540014  0.717933  0.672092  1
  Ni  Ni18  1  0.253214  0.147600  0.665835  1
  H  H19  1  0.496146  0.624887  0.277858  1
  H  H20  1  0.404517  0.990539  0.313221  1
  H  H21  1  0.953019  0.992095  0.313196  1
  H  H22  1  0.858006  0.349587  0.296688  1
  H  H23  1  0.215422  0.063879  0.270674  1
  H  H24  1  0.024496  0.684470  0.261143  1
  H  H25  1  0.290230  0.212803  0.335435  1
  H  H26  1  0.179137  0.554382  0.364091  1
  H  H27  1  0.742699  0.555092  0.364086  1
  H  H28  1  0.629029  0.889783  0.349913  1
  H  H29  1  0.733336  0.551509  0.320775  1
  H  H30  1  0.184751  0.551469  0.320795  1
  H  H31  1  0.071429  0.776594  0.383020  1
  H  H32  1  0.956209  0.108056  0.411145  1
  H  H33  1  0.517911  0.108701  0.411122  1
  H  H34  1  0.404681  0.442921  0.397108  1
  H  H35  1  0.519651  0.111431  0.368811  1
  H  H36  1  0.958263  0.110893  0.368847  1
  H  H37  1  0.848255  0.331894  0.429894  1
  H  H38  1  0.733053  0.663109  0.458247  1
  H  H39  1  0.294703  0.663742  0.458223  1
  H  H40  1  0.181472  -0.002098  0.444235  1
  H  H41  1  0.296739  0.666574  0.415886  1
  H  H42  1  0.734833  0.665959  0.415915  1
  H  H43  1  0.625037  0.886869  0.476979  1
  H  H44  1  0.509848  0.218098  0.505321  1
  H  H45  1  0.071508  0.218725  0.505297  1
  H  H46  1  0.958263  0.552901  0.491310  1
  H  H47  1  0.073452  0.221672  0.462968  1
  H  H48  1  0.511792  0.221046  0.462992  1
  H  H49  1  0.401828  0.441868  0.524054  1
  H  H50  1  0.286561  0.773197  0.552403  1
  H  H51  1  0.848467  0.773811  0.552374  1
  H  H52  1  0.735045  0.107877  0.538396  1
  H  H53  1  0.850247  0.776661  0.510042  1
  H  H54  1  0.288597  0.776028  0.510066  1
  H  H55  1  0.178619  -0.003150  0.571181  1
  H  H56  1  0.063649  0.328339  0.599478  1
  H  H57  1  0.625037  0.328877  0.599442  1
  H  H58  1  0.511871  0.663177  0.585269  1
  H  H59  1  0.627091  0.331714  0.557144  1
  H  H60  1  0.065389  0.331069  0.557167  1
  H  H61  1  0.954271  0.549987  0.618376  1
  H  H62  1  0.849964  0.888261  0.647514  1
  H  H63  1  0.398548  0.888301  0.647494  1
  H  H64  1  0.293070  0.226968  0.632854  1
  H  H65  1  0.404163  0.885389  0.604198  1
  H  H66  1  0.840601  0.884678  0.604203  1
  H  H67  1  0.725294  0.090184  0.671601  1
  H  H68  1  0.367878  0.375891  0.697615  1
  H  H69  1  0.558804  0.755301  0.707146  1
  H  H70  1  0.087154  0.814883  0.690431  1
  H  H71  1  0.178783  0.449231  0.655068  1
  H  H72  1  0.630281  0.447676  0.655093  1
