# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97702887
_cell_length_b   10.63935022
_cell_length_c   45.00246203
_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   1425.39235519
_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  0.261915  0.381885  0.366925  1
  Ni  Ni2  1  0.261915  0.153900  0.346783  1
  Ni  Ni3  1  0.261915  0.732736  0.346376  1
  Ni  Ni4  1  0.761915  0.318088  0.323330  1
  Ni  Ni5  1  0.761915  0.932489  0.349012  1
  Ni  Ni6  1  0.761915  0.578260  0.375661  1
  Ni  Ni7  1  0.261915  0.310915  0.442242  1
  Ni  Ni8  1  0.261915  0.015182  0.392135  1
  Ni  Ni9  1  0.261915  0.668086  0.418332  1
  Ni  Ni10  1  0.761915  0.221995  0.397065  1
  Ni  Ni11  1  0.761915  0.867894  0.425886  1
  Ni  Ni12  1  0.761915  0.511716  0.450343  1
  Ni  Ni13  1  0.261915  0.256105  0.519020  1
  Ni  Ni14  1  0.261915  -0.039863  0.469478  1
  Ni  Ni15  1  0.261915  0.606993  0.493410  1
  Ni  Ni16  1  0.761915  0.161686  0.476128  1
  Ni  Ni17  1  0.761915  0.807136  0.501659  1
  Ni  Ni18  1  0.761915  0.456470  0.526492  1
  Ni  Ni19  1  0.261915  0.199094  0.594737  1
  Ni  Ni20  1  0.261915  0.904310  0.544373  1
  Ni  Ni21  1  0.261915  0.553643  0.569206  1
  Ni  Ni22  1  0.761915  0.104675  0.551845  1
  Ni  Ni23  1  0.761915  0.753786  0.577456  1
  Ni  Ni24  1  0.761915  0.400643  0.601388  1
  Ni  Ni25  1  0.261915  0.138784  0.673800  1
  Ni  Ni26  1  0.261915  0.849064  0.620523  1
  Ni  Ni27  1  0.261915  0.492885  0.644979  1
  Ni  Ni28  1  0.761915  0.049864  0.628623  1
  Ni  Ni29  1  0.761915  0.692694  0.652533  1
  Ni  Ni30  1  0.761915  0.345597  0.678730  1
  Ni  Ni31  1  0.261915  0.042691  0.747536  1
  Ni  Ni32  1  0.261915  0.782519  0.695205  1
  Ni  Ni33  1  0.261915  0.428291  0.721853  1
  Ni  Ni34  1  0.761915  -0.021106  0.703940  1
  Ni  Ni35  1  0.761915  0.628043  0.724489  1
  Ni  Ni36  1  0.761915  0.206880  0.724082  1
  H  H37  1  0.761915  0.383282  0.289920  1
  H  H38  1  0.761915  0.167711  0.320253  1
  H  H39  1  0.761915  0.758736  0.357410  1
  H  H40  1  0.761915  0.437297  0.347305  1
  H  H41  1  0.761915  0.078089  0.368145  1
  H  H42  1  0.761915  0.792762  0.320345  1
  H  H43  1  0.761915  0.264270  0.356726  1
  H  H44  1  0.761915  -0.022141  0.307464  1
  H  H45  1  0.761915  0.642069  0.336670  1
  H  H46  1  0.261915  0.200139  0.380254  1
  H  H47  1  0.261915  0.876169  0.322378  1
  H  H48  1  0.261915  0.562394  0.354776  1
  H  H49  1  0.261915  0.232575  0.310100  1
  H  H50  1  0.261915  0.880250  0.361536  1
  H  H51  1  0.261915  0.667409  0.309391  1
  H  H52  1  0.261915  0.387690  0.322645  1
  H  H53  1  0.261915  0.006433  0.346072  1
  H  H54  1  0.261915  0.669122  0.379576  1
  H  H55  1  0.761915  0.403010  0.382867  1
  H  H56  1  0.761915  0.044176  0.408861  1
  H  H57  1  0.761915  0.690086  0.436305  1
  H  H58  1  0.761915  0.359536  0.427303  1
  H  H59  1  0.761915  0.009713  0.453537  1
  H  H60  1  0.761915  0.717540  0.403049  1
  H  H61  1  0.761915  0.220179  0.438671  1
  H  H62  1  0.761915  0.928991  0.387940  1
  H  H63  1  0.761915  0.573521  0.414608  1
  H  H64  1  0.261915  0.136990  0.458064  1
  H  H65  1  0.261915  0.844456  0.408179  1
  H  H66  1  0.261915  0.489010  0.432607  1
  H  H67  1  0.261915  0.168855  0.414342  1
  H  H68  1  0.261915  0.819513  0.441383  1
  H  H69  1  0.261915  0.527060  0.389154  1
  H  H70  1  0.261915  0.317914  0.403094  1
  H  H71  1  0.261915  -0.040467  0.430179  1
  H  H72  1  0.261915  0.604381  0.454561  1
  H  H73  1  0.761915  0.334631  0.460189  1
  H  H74  1  0.761915  -0.015048  0.486737  1
  H  H75  1  0.761915  0.630727  0.511394  1
  H  H76  1  0.761915  0.304461  0.503617  1
  H  H77  1  0.761915  0.951359  0.529136  1
  H  H78  1  0.761915  0.654662  0.478320  1
  H  H79  1  0.761915  0.163874  0.515154  1
  H  H80  1  0.761915  0.868495  0.465240  1
  H  H81  1  0.761915  0.513998  0.489577  1
  H  H82  1  0.261915  0.080774  0.534030  1
  H  H83  1  0.261915  0.784457  0.483663  1
  H  H84  1  0.261915  0.431956  0.508510  1
  H  H85  1  0.261915  0.114103  0.491288  1
  H  H86  1  0.261915  0.758946  0.516692  1
  H  H87  1  0.261915  0.462852  0.465470  1
  H  H88  1  0.261915  0.253660  0.479194  1
  H  H89  1  0.261915  0.900241  0.505570  1
  H  H90  1  0.261915  0.549527  0.530014  1
  H  H91  1  0.761915  0.280006  0.536835  1
  H  H92  1  0.761915  0.928824  0.562356  1
  H  H93  1  0.761915  0.576323  0.587202  1
  H  H94  1  0.761915  0.246676  0.579577  1
  H  H95  1  0.761915  0.897928  0.605395  1
  H  H96  1  0.761915  0.601833  0.554173  1
  H  H97  1  0.761915  0.107120  0.591672  1
  H  H98  1  0.761915  0.811253  0.540852  1
  H  H99  1  0.761915  0.460539  0.565295  1
  H  H100  1  0.261915  0.026148  0.610677  1
  H  H101  1  0.261915  0.730052  0.559472  1
  H  H102  1  0.261915  0.375827  0.584128  1
  H  H103  1  0.261915  0.056319  0.567248  1
  H  H104  1  0.261915  0.706117  0.592545  1
  H  H105  1  0.261915  0.409421  0.541730  1
  H  H106  1  0.261915  0.196905  0.555712  1
  H  H107  1  0.261915  0.846781  0.581289  1
  H  H108  1  0.261915  0.492284  0.605625  1
  H  H109  1  0.761915  0.223790  0.612802  1
  H  H110  1  0.761915  0.871770  0.638258  1
  H  H111  1  0.761915  0.516324  0.662686  1
  H  H112  1  0.761915  0.191925  0.656523  1
  H  H113  1  0.761915  0.833720  0.681712  1
  H  H114  1  0.761915  0.541267  0.629482  1
  H  H115  1  0.761915  0.042866  0.667772  1
  H  H116  1  0.761915  0.756399  0.616304  1
  H  H117  1  0.761915  0.401247  0.640686  1
  H  H118  1  0.261915  -0.042230  0.687999  1
  H  H119  1  0.261915  0.670693  0.634560  1
  H  H120  1  0.261915  0.316603  0.662005  1
  H  H121  1  0.261915  0.001243  0.643563  1
  H  H122  1  0.261915  0.643240  0.667816  1
  H  H123  1  0.261915  0.351066  0.617328  1
  H  H124  1  0.261915  0.140600  0.632194  1
  H  H125  1  0.261915  0.787259  0.656258  1
  H  H126  1  0.261915  0.431788  0.682925  1
  H  H127  1  0.761915  0.160640  0.690612  1
  H  H128  1  0.761915  0.798385  0.716090  1
  H  H129  1  0.761915  0.484611  0.748487  1
  H  H130  1  0.761915  0.128205  0.760765  1
  H  H131  1  0.761915  0.693370  0.761475  1
  H  H132  1  0.761915  0.480530  0.709330  1
  H  H133  1  0.761915  -0.026911  0.748220  1
  H  H134  1  0.761915  0.691657  0.691289  1
  H  H135  1  0.761915  0.354346  0.724794  1
  H  H136  1  0.261915  -0.022503  0.780945  1
  H  H137  1  0.261915  0.602044  0.713455  1
  H  H138  1  0.261915  0.193068  0.750612  1
  H  H139  1  0.261915  0.923482  0.723560  1
  H  H140  1  0.261915  0.568018  0.750520  1
  H  H141  1  0.261915  0.282691  0.702720  1
  H  H142  1  0.261915  0.096510  0.714139  1
  H  H143  1  0.261915  0.718711  0.734195  1
  H  H144  1  0.261915  0.382920  0.763401  1
