# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04137444
_cell_length_b   6.01439167
_cell_length_c   44.60775035
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   44.42955041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H90
_cell_volume   1885.87507505
_cell_formula_units_Z   45
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
  H  H1  1  0.091150  0.290490  0.354428  1
  H  H2  1  0.482960  0.302400  0.339800  1
  H  H3  1  0.156529  0.574543  0.337717  1
  H  H4  1  0.872914  0.310114  0.324964  1
  H  H5  1  0.543757  0.588762  0.325922  1
  H  H6  1  0.218494  0.870318  0.323349  1
  H  H7  1  0.939070  0.603238  0.312531  1
  H  H8  1  0.607699  0.867508  0.310349  1
  H  H9  1  0.687058  0.146516  0.297342  1
  H  H10  1  0.908788  0.435287  0.397718  1
  H  H11  1  0.298292  0.454991  0.383678  1
  H  H12  1  -0.026152  0.713344  0.383424  1
  H  H13  1  0.688538  0.476855  0.370674  1
  H  H14  1  0.360938  0.734995  0.369756  1
  H  H15  1  0.033330  1.001930  0.368497  1
  H  H16  1  0.749939  0.754029  0.356063  1
  H  H17  1  0.413533  0.027635  0.353610  1
  H  H18  1  0.814499  0.034824  0.343511  1
  H  H19  1  0.726450  0.586507  0.440789  1
  H  H20  1  0.117553  0.608147  0.427594  1
  H  H21  1  0.787062  0.869150  0.426388  1
  H  H22  1  0.506625  0.630122  0.414066  1
  H  H23  1  0.177437  0.890997  0.413024  1
  H  H24  1  0.849313  0.149702  0.411868  1
  H  H25  1  0.564321  0.915029  0.398932  1
  H  H26  1  0.239731  0.170722  0.398644  1
  H  H27  1  0.626687  0.194612  0.385157  1
  H  H28  1  0.544895  0.737521  0.484242  1
  H  H29  1  0.933755  0.761847  0.470869  1
  H  H30  1  0.605273  0.020844  0.469752  1
  H  H31  1  0.323245  0.785290  0.457489  1
  H  H32  1  -0.005449  0.044768  0.456420  1
  H  H33  1  0.666509  0.302597  0.455307  1
  H  H34  1  0.384491  0.067202  0.442976  1
  H  H35  1  0.055845  0.326948  0.441923  1
  H  H36  1  0.444131  0.350453  0.428307  1
  H  H37  1  0.362268  0.889775  0.527649  1
  H  H38  1  0.750846  0.914370  0.514312  1
  H  H39  1  0.423225  0.172230  0.513200  1
  H  H40  1  0.139893  0.938586  0.501001  1
  H  H41  1  0.811894  0.196749  0.499867  1
  H  H42  1  0.483979  0.455110  0.498716  1
  H  H43  1  0.201130  0.220624  0.486508  1
  H  H44  1  0.872672  0.479517  0.485348  1
  H  H45  1  0.262192  0.503043  0.472076  1
  H  H46  1  0.179460  0.042024  0.570999  1
  H  H47  1  0.568208  0.066591  0.557804  1
  H  H48  1  0.240362  0.324712  0.556545  1
  H  H49  1  -0.043076  0.091250  0.544433  1
  H  H50  1  0.629010  0.349346  0.543290  1
  H  H51  1  0.301345  0.607196  0.542085  1
  H  H52  1  0.017820  0.373831  0.529948  1
  H  H53  1  0.690008  0.631767  0.528825  1
  H  H54  1  0.078820  0.656183  0.515471  1
  H  H55  1  -0.002757  0.194448  0.614510  1
  H  H56  1  0.384947  0.219259  0.601181  1
  H  H57  1  0.057157  0.477440  0.599845  1
  H  H58  1  0.773885  0.244237  0.587880  1
  H  H59  1  0.446271  0.501329  0.586739  1
  H  H60  1  0.118451  0.759644  0.585479  1
  H  H61  1  0.835088  0.526055  0.573389  1
  H  H62  1  0.507220  0.784092  0.572283  1
  H  H63  1  0.895741  0.809179  0.558894  1
  H  H64  1  0.815887  0.346945  0.657555  1
  H  H65  1  0.200032  0.375629  0.644252  1
  H  H66  1  0.877783  0.629352  0.643561  1
  H  H67  1  0.591216  0.395774  0.631350  1
  H  H68  1  0.263151  0.655271  0.630157  1
  H  H69  1  0.936009  0.913300  0.628749  1
  H  H70  1  0.652823  0.678307  0.616884  1
  H  H71  1  0.323980  0.937054  0.615606  1
  H  H72  1  0.713678  0.960564  0.602383  1
  H  H73  1  0.634054  0.500244  0.701089  1
  H  H74  1  0.021610  0.526731  0.689912  1
  H  H75  1  0.693854  0.779740  0.685456  1
  H  H76  1  0.405603  0.547773  0.674894  1
  H  H77  1  0.080120  0.808754  0.673535  1
  H  H78  1  0.755862  0.065103  0.671980  1
  H  H79  1  0.468749  0.826489  0.660060  1
  H  H80  1  0.140719  0.093471  0.659182  1
  H  H81  1  0.530049  0.113503  0.645554  1
  H  H82  1  0.463689  0.606788  0.744020  1
  H  H83  1  0.825813  0.668327  0.732321  1
  H  H84  1  0.496160  0.947585  0.730378  1
  H  H85  1  0.223689  0.662468  0.719926  1
  H  H86  1  0.886759  0.971678  0.719235  1
  H  H87  1  0.572805  0.204127  0.713940  1
  H  H88  1  0.278943  0.977559  0.704719  1
  H  H89  1  -0.039189  0.233693  0.703205  1
  H  H90  1  0.346213  0.254201  0.688114  1
