# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63579588
_cell_length_b   8.16651875
_cell_length_c   49.04513297
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni48 H48'
_cell_volume   1456.23804488
_cell_formula_units_Z   48
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  1.014424  0.538474  0.307280  1
  Ni  Ni2  1  1.014424  0.148120  0.277984  1
  Ni  Ni3  1  0.514424  0.340213  0.291370  1
  Ni  Ni4  1  0.514424  0.746426  0.325517  1
  Ni  Ni5  1  0.514424  0.648120  0.277984  1
  Ni  Ni6  1  0.514424  0.038474  0.307280  1
  Ni  Ni7  1  1.014424  0.246426  0.325517  1
  Ni  Ni8  1  1.014424  0.840213  0.291370  1
  Ni  Ni9  1  1.014424  0.359219  0.378768  1
  Ni  Ni10  1  1.014424  0.949204  0.342357  1
  Ni  Ni11  1  0.514424  0.153683  0.360279  1
  Ni  Ni12  1  0.514424  0.564006  0.396687  1
  Ni  Ni13  1  0.514424  0.449204  0.342357  1
  Ni  Ni14  1  0.514424  0.859219  0.378768  1
  Ni  Ni15  1  1.014424  0.064006  0.396687  1
  Ni  Ni16  1  1.014424  0.653683  0.360279  1
  Ni  Ni17  1  1.014424  0.179352  0.450572  1
  Ni  Ni18  1  1.014424  0.768967  0.414650  1
  Ni  Ni19  1  0.514424  0.974191  0.432601  1
  Ni  Ni20  1  0.514424  0.384536  0.468536  1
  Ni  Ni21  1  0.514424  0.268967  0.414650  1
  Ni  Ni22  1  0.514424  0.679352  0.450572  1
  Ni  Ni23  1  1.014424  0.884536  0.468536  1
  Ni  Ni24  1  1.014424  0.474191  0.432601  1
  Ni  Ni25  1  1.014424  1.000042  0.522453  1
  Ni  Ni26  1  1.014424  0.589696  0.486517  1
  Ni  Ni27  1  0.514424  0.794880  0.504481  1
  Ni  Ni28  1  0.514424  0.205265  0.540403  1
  Ni  Ni29  1  0.514424  0.089696  0.486517  1
  Ni  Ni30  1  0.514424  0.500042  0.522453  1
  Ni  Ni31  1  1.014424  0.705265  0.540403  1
  Ni  Ni32  1  1.014424  0.294880  0.504481  1
  Ni  Ni33  1  1.014424  0.820549  0.594774  1
  Ni  Ni34  1  1.014424  0.410226  0.558366  1
  Ni  Ni35  1  0.514424  0.615013  0.576285  1
  Ni  Ni36  1  0.514424  0.025028  0.612696  1
  Ni  Ni37  1  0.514424  0.910226  0.558366  1
  Ni  Ni38  1  0.514424  0.320549  0.594774  1
  Ni  Ni39  1  1.014424  0.525028  0.612696  1
  Ni  Ni40  1  1.014424  0.115013  0.576285  1
  Ni  Ni41  1  1.014424  0.634019  0.663683  1
  Ni  Ni42  1  1.014424  0.227806  0.629536  1
  Ni  Ni43  1  0.514424  0.435758  0.647774  1
  Ni  Ni44  1  0.514424  0.826113  0.677069  1
  Ni  Ni45  1  0.514424  0.727806  0.629536  1
  Ni  Ni46  1  0.514424  0.134019  0.663683  1
  Ni  Ni47  1  1.014424  0.326113  0.677069  1
  Ni  Ni48  1  1.014424  0.935758  0.647774  1
  H  H49  1  0.514424  0.539230  0.306104  1
  H  H50  1  0.514424  0.153396  0.273430  1
  H  H51  1  1.014424  0.341278  0.287880  1
  H  H52  1  1.014424  0.744567  0.324630  1
  H  H53  1  1.014424  0.653396  0.273430  1
  H  H54  1  1.014424  0.039230  0.306104  1
  H  H55  1  0.514424  0.244567  0.324630  1
  H  H56  1  0.514424  0.841278  0.287880  1
  H  H57  1  0.514424  0.358865  0.378730  1
  H  H58  1  0.514424  0.949922  0.343145  1
  H  H59  1  1.014424  0.153983  0.361134  1
  H  H60  1  1.014424  0.564177  0.396632  1
  H  H61  1  1.014424  0.449922  0.343145  1
  H  H62  1  1.014424  0.858865  0.378730  1
  H  H63  1  0.514424  0.064177  0.396632  1
  H  H64  1  0.514424  0.653983  0.361134  1
  H  H65  1  0.514424  0.179353  0.450571  1
  H  H66  1  0.514424  0.769099  0.414632  1
  H  H67  1  1.014424  0.974208  0.432579  1
  H  H68  1  1.014424  0.384538  0.468540  1
  H  H69  1  1.014424  0.269099  0.414632  1
  H  H70  1  1.014424  0.679353  0.450571  1
  H  H71  1  0.514424  0.884538  0.468540  1
  H  H72  1  0.514424  0.474208  0.432579  1
  H  H73  1  0.514424  1.000025  0.522474  1
  H  H74  1  0.514424  0.589694  0.486513  1
  H  H75  1  1.014424  0.794879  0.504482  1
  H  H76  1  1.014424  0.205133  0.540421  1
  H  H77  1  1.014424  0.089694  0.486513  1
  H  H78  1  1.014424  0.500025  0.522474  1
  H  H79  1  0.514424  0.705133  0.540421  1
  H  H80  1  0.514424  0.294879  0.504482  1
  H  H81  1  0.514424  0.820250  0.593919  1
  H  H82  1  0.514424  0.410055  0.558421  1
  H  H83  1  1.014424  0.615368  0.576323  1
  H  H84  1  1.014424  0.024310  0.611909  1
  H  H85  1  1.014424  0.910055  0.558421  1
  H  H86  1  1.014424  0.320250  0.593919  1
  H  H87  1  0.514424  0.524310  0.611909  1
  H  H88  1  0.514424  0.115368  0.576323  1
  H  H89  1  0.514424  0.632954  0.667174  1
  H  H90  1  0.514424  0.229666  0.630423  1
  H  H91  1  1.014424  0.435002  0.648949  1
  H  H92  1  1.014424  0.820836  0.681623  1
  H  H93  1  1.014424  0.729666  0.630423  1
  H  H94  1  1.014424  0.132954  0.667174  1
  H  H95  1  0.514424  0.320836  0.681623  1
  H  H96  1  0.514424  0.935002  0.648949  1
