# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91279074
_cell_length_b   6.83343982
_cell_length_c   46.42683514
_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   'Ni22 H66'
_cell_volume   924.097377696
_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  0.773205  0.136981  0.330340  1
  Ni  Ni2  1  0.273205  0.466859  0.345584  1
  Ni  Ni3  1  0.773205  0.772588  0.334033  1
  Ni  Ni4  1  0.273205  0.943632  0.373562  1
  Ni  Ni5  1  0.773205  0.266225  0.380397  1
  Ni  Ni6  1  0.273205  0.452778  0.419427  1
  Ni  Ni7  1  0.773205  0.772746  0.415724  1
  Ni  Ni8  1  0.273205  -0.040886  0.454915  1
  Ni  Ni9  1  0.773205  0.279755  0.459465  1
  Ni  Ni10  1  0.273205  0.481769  0.495760  1
  Ni  Ni11  1  0.773205  0.803323  0.497042  1
  Ni  Ni12  1  0.273205  -0.003058  0.535601  1
  Ni  Ni13  1  0.773205  0.318496  0.536884  1
  Ni  Ni14  1  0.273205  0.520510  0.573179  1
  Ni  Ni15  1  0.773205  0.841151  0.577728  1
  Ni  Ni16  1  0.273205  0.027519  0.616919  1
  Ni  Ni17  1  0.773205  0.347487  0.613217  1
  Ni  Ni18  1  0.273205  0.534040  0.652247  1
  Ni  Ni19  1  0.773205  0.856633  0.659081  1
  Ni  Ni20  1  0.273205  0.027677  0.698611  1
  Ni  Ni21  1  0.773205  0.333406  0.687059  1
  Ni  Ni22  1  0.273205  0.663284  0.702303  1
  H  H23  1  0.273205  0.655137  0.316831  1
  H  H24  1  0.273205  0.951116  0.332127  1
  H  H25  1  0.273205  0.206184  0.301247  1
  H  H26  1  0.773205  -0.011772  0.299374  1
  H  H27  1  0.773205  0.761306  0.294052  1
  H  H28  1  0.773205  0.517473  0.311057  1
  H  H29  1  0.273205  0.208999  0.353265  1
  H  H30  1  0.273205  0.412352  0.381393  1
  H  H31  1  0.273205  0.716107  0.347778  1
  H  H32  1  0.773205  0.536136  0.357293  1
  H  H33  1  0.773205  0.358603  0.337737  1
  H  H34  1  0.773205  0.006420  0.357488  1
  H  H35  1  0.273205  0.706332  0.399668  1
  H  H36  1  0.273205  0.909918  0.415016  1
  H  H37  1  0.273205  0.196011  0.394608  1
  H  H38  1  0.773205  0.006130  0.393054  1
  H  H39  1  0.773205  0.799399  0.373967  1
  H  H40  1  0.773205  0.507531  0.402562  1
  H  H41  1  0.273205  0.218172  0.441312  1
  H  H42  1  0.273205  0.424361  0.458344  1
  H  H43  1  0.273205  0.720514  0.433227  1
  H  H44  1  0.773205  0.523092  0.435411  1
  H  H45  1  0.773205  0.308964  0.420589  1
  H  H46  1  0.773205  0.022309  0.439324  1
  H  H47  1  0.273205  0.734985  0.479717  1
  H  H48  1  0.273205  0.940103  0.495839  1
  H  H49  1  0.273205  0.220644  0.474714  1
  H  H50  1  0.773205  0.023901  0.472938  1
  H  H51  1  0.773205  0.823630  0.455671  1
  H  H52  1  0.773205  0.536326  0.479754  1
  H  H53  1  0.273205  0.249987  0.519727  1
  H  H54  1  0.273205  0.462688  0.535218  1
  H  H55  1  0.273205  0.747095  0.513231  1
  H  H56  1  0.773205  0.550278  0.512916  1
  H  H57  1  0.773205  0.337577  0.497426  1
  H  H58  1  0.773205  0.053170  0.519413  1
  H  H59  1  0.273205  0.776364  0.559705  1
  H  H60  1  0.273205  -0.023365  0.576973  1
  H  H61  1  0.273205  0.263939  0.552889  1
  H  H62  1  0.773205  0.065280  0.552926  1
  H  H63  1  0.773205  0.860161  0.536805  1
  H  H64  1  0.773205  0.579621  0.557930  1
  H  H65  1  0.273205  0.277173  0.597232  1
  H  H66  1  0.273205  0.491301  0.612054  1
  H  H67  1  0.273205  0.777956  0.593320  1
  H  H68  1  0.773205  0.582093  0.591331  1
  H  H69  1  0.773205  0.375904  0.574300  1
  H  H70  1  0.773205  0.079751  0.599416  1
  H  H71  1  0.273205  0.794135  0.639590  1
  H  H72  1  0.273205  0.000866  0.658677  1
  H  H73  1  0.273205  0.292734  0.630081  1
  H  H74  1  0.773205  0.093932  0.632975  1
  H  H75  1  0.773205  0.890347  0.617627  1
  H  H76  1  0.773205  0.604254  0.638036  1
  H  H77  1  0.273205  0.264129  0.675350  1
  H  H78  1  0.273205  0.441662  0.694907  1
  H  H79  1  0.273205  0.793845  0.675156  1
  H  H80  1  0.773205  0.591266  0.679379  1
  H  H81  1  0.773205  0.387913  0.651250  1
  H  H82  1  0.773205  0.084157  0.684865  1
  H  H83  1  0.273205  0.812036  0.733269  1
  H  H84  1  0.273205  0.038959  0.738591  1
  H  H85  1  0.273205  0.282792  0.721587  1
  H  H86  1  0.773205  0.145128  0.715812  1
  H  H87  1  0.773205  0.849149  0.700516  1
  H  H88  1  0.773205  0.594081  0.731396  1
