# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92256734
_cell_length_b   6.78485713
_cell_length_c   52.15735093
_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   'Ni24 H72'
_cell_volume   1034.23864032
_cell_formula_units_Z   24
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  0.771455  0.459848  0.332095  1
  Ni  Ni2  1  0.771455  0.983440  0.307908  1
  Ni  Ni3  1  0.271455  0.288476  0.296913  1
  Ni  Ni4  1  0.271455  0.655124  0.294172  1
  Ni  Ni5  1  0.771455  0.464052  0.404188  1
  Ni  Ni6  1  0.771455  0.964650  0.374676  1
  Ni  Ni7  1  0.271455  0.285463  0.368698  1
  Ni  Ni8  1  0.271455  0.783368  0.339074  1
  Ni  Ni9  1  0.771455  0.464235  0.474798  1
  Ni  Ni10  1  0.771455  0.964057  0.445637  1
  Ni  Ni11  1  0.271455  0.284940  0.439468  1
  Ni  Ni12  1  0.271455  0.785149  0.410263  1
  Ni  Ni13  1  0.771455  0.464125  0.545543  1
  Ni  Ni14  1  0.771455  0.964334  0.516337  1
  Ni  Ni15  1  0.271455  0.285217  0.510169  1
  Ni  Ni16  1  0.271455  0.785039  0.481007  1
  Ni  Ni17  1  0.771455  0.465906  0.616731  1
  Ni  Ni18  1  0.771455  0.963811  0.587108  1
  Ni  Ni19  1  0.271455  0.284624  0.581129  1
  Ni  Ni20  1  0.271455  0.785222  0.551618  1
  Ni  Ni21  1  0.771455  0.594150  0.661634  1
  Ni  Ni22  1  0.771455  0.960798  0.658893  1
  Ni  Ni23  1  0.271455  0.265834  0.647897  1
  Ni  Ni24  1  0.271455  0.789426  0.623710  1
  H  H25  1  0.271455  0.278211  0.261377  1
  H  H26  1  0.271455  0.877335  0.300886  1
  H  H27  1  0.271455  0.523540  0.318226  1
  H  H28  1  0.271455  0.034464  0.276405  1
  H  H29  1  0.271455  0.505516  0.266479  1
  H  H30  1  0.271455  0.052735  0.318272  1
  H  H31  1  0.771455  0.469085  0.295272  1
  H  H32  1  0.771455  0.928121  0.340143  1
  H  H33  1  0.771455  0.232955  0.309102  1
  H  H34  1  0.771455  0.723197  0.268252  1
  H  H35  1  0.771455  0.169390  0.281765  1
  H  H36  1  0.771455  0.726308  0.314782  1
  H  H37  1  0.271455  0.312892  0.332216  1
  H  H38  1  0.271455  0.822692  0.375660  1
  H  H39  1  0.271455  0.534044  0.390736  1
  H  H40  1  0.271455  0.017923  0.359149  1
  H  H41  1  0.271455  0.521854  0.349685  1
  H  H42  1  0.271455  0.035307  0.388358  1
  H  H43  1  0.771455  0.424383  0.368570  1
  H  H44  1  0.771455  0.925875  0.410551  1
  H  H45  1  0.771455  0.231236  0.385066  1
  H  H46  1  0.771455  0.710919  0.351583  1
  H  H47  1  0.771455  0.216483  0.355348  1
  H  H48  1  0.771455  0.730969  0.393793  1
  H  H49  1  0.271455  0.323428  0.403816  1
  H  H50  1  0.271455  0.823122  0.445917  1
  H  H51  1  0.271455  0.534418  0.461498  1
  H  H52  1  0.271455  0.018283  0.429326  1
  H  H53  1  0.271455  0.518861  0.420363  1
  H  H54  1  0.271455  0.034378  0.458933  1
  H  H55  1  0.771455  0.426056  0.439178  1
  H  H56  1  0.771455  0.926092  0.481279  1
  H  H57  1  0.771455  0.230577  0.455748  1
  H  H58  1  0.771455  0.714721  0.423468  1
  H  H59  1  0.771455  0.214828  0.426134  1
  H  H60  1  0.771455  0.730753  0.464694  1
  H  H61  1  0.271455  0.323181  0.474526  1
  H  H62  1  0.271455  0.823218  0.516628  1
  H  H63  1  0.271455  0.534553  0.532337  1
  H  H64  1  0.271455  0.018697  0.500057  1
  H  H65  1  0.271455  0.518521  0.491112  1
  H  H66  1  0.271455  0.034446  0.529671  1
  H  H67  1  0.771455  0.426152  0.509889  1
  H  H68  1  0.771455  0.925846  0.551989  1
  H  H69  1  0.771455  0.230991  0.526480  1
  H  H70  1  0.771455  0.714856  0.494307  1
  H  H71  1  0.771455  0.214896  0.496872  1
  H  H72  1  0.771455  0.730413  0.535442  1
  H  H73  1  0.271455  0.323399  0.545254  1
  H  H74  1  0.271455  0.824891  0.587235  1
  H  H75  1  0.271455  0.538355  0.604222  1
  H  H76  1  0.271455  0.018038  0.570739  1
  H  H77  1  0.271455  0.518305  0.562013  1
  H  H78  1  0.271455  0.032791  0.600457  1
  H  H79  1  0.771455  0.426582  0.580146  1
  H  H80  1  0.771455  0.936382  0.623590  1
  H  H81  1  0.771455  0.231351  0.596656  1
  H  H82  1  0.771455  0.715229  0.565070  1
  H  H83  1  0.771455  0.213967  0.567448  1
  H  H84  1  0.771455  0.727420  0.606121  1
  H  H85  1  0.271455  0.321153  0.615663  1
  H  H86  1  0.271455  0.780189  0.660534  1
  H  H87  1  0.271455  0.526077  0.687553  1
  H  H88  1  0.271455  0.016319  0.646704  1
  H  H89  1  0.271455  0.522966  0.641024  1
  H  H90  1  0.271455  0.079884  0.674040  1
  H  H91  1  0.771455  0.371939  0.654919  1
  H  H92  1  0.771455  0.971063  0.694428  1
  H  H93  1  0.771455  0.214810  0.679401  1
  H  H94  1  0.771455  0.725734  0.637579  1
  H  H95  1  0.771455  0.196539  0.637533  1
  H  H96  1  0.771455  0.743758  0.689327  1
