# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64151983
_cell_length_b   12.97429512
_cell_length_c   47.14630203
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H84
_cell_volume   2227.48139637
_cell_formula_units_Z   42
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  0.000000  0.403066  0.316312  1
  H  H2  1  0.000000  0.021231  0.295479  1
  H  H3  1  0.000000  0.784901  0.337146  1
  H  H4  1  0.000000  0.433817  0.329521  1
  H  H5  1  0.000000  0.051982  0.308688  1
  H  H6  1  0.000000  0.670147  0.287855  1
  H  H7  1  0.500000  0.212148  0.305896  1
  H  H8  1  0.500000  0.830313  0.285062  1
  H  H9  1  0.500000  0.593983  0.326729  1
  H  H10  1  0.500000  0.242900  0.319105  1
  H  H11  1  0.500000  0.861065  0.298271  1
  H  H12  1  0.500000  0.624734  0.339938  1
  H  H13  1  0.000000  0.548570  0.378812  1
  H  H14  1  0.000000  0.166736  0.357979  1
  H  H15  1  0.000000  0.930405  0.399646  1
  H  H16  1  0.000000  0.579322  0.392021  1
  H  H17  1  0.000000  0.197487  0.371188  1
  H  H18  1  0.000000  0.815652  0.350355  1
  H  H19  1  0.500000  0.357653  0.368396  1
  H  H20  1  0.500000  0.975818  0.347562  1
  H  H21  1  0.500000  0.739488  0.389229  1
  H  H22  1  0.500000  0.388404  0.381605  1
  H  H23  1  0.500000  0.006569  0.360771  1
  H  H24  1  0.500000  0.770239  0.402438  1
  H  H25  1  0.000000  0.694075  0.441312  1
  H  H26  1  0.000000  0.312240  0.420479  1
  H  H27  1  0.000000  0.075910  0.462146  1
  H  H28  1  0.000000  0.724827  0.454521  1
  H  H29  1  0.000000  0.342992  0.433688  1
  H  H30  1  0.000000  0.961157  0.412855  1
  H  H31  1  0.500000  0.503158  0.430896  1
  H  H32  1  0.500000  0.121323  0.410062  1
  H  H33  1  0.500000  0.884993  0.451729  1
  H  H34  1  0.500000  0.533909  0.444105  1
  H  H35  1  0.500000  0.152074  0.423271  1
  H  H36  1  0.500000  0.915744  0.464938  1
  H  H37  1  0.000000  0.839580  0.503812  1
  H  H38  1  0.000000  0.457745  0.482979  1
  H  H39  1  0.000000  0.221415  0.524646  1
  H  H40  1  0.000000  0.870331  0.517021  1
  H  H41  1  0.000000  0.488496  0.496188  1
  H  H42  1  0.000000  0.106661  0.475355  1
  H  H43  1  0.500000  0.648663  0.493396  1
  H  H44  1  0.500000  0.266828  0.472562  1
  H  H45  1  0.500000  0.030497  0.514229  1
  H  H46  1  0.500000  0.679414  0.506605  1
  H  H47  1  0.500000  0.297579  0.485771  1
  H  H48  1  0.500000  0.061249  0.527438  1
  H  H49  1  0.000000  0.985085  0.566312  1
  H  H50  1  0.000000  0.603250  0.545479  1
  H  H51  1  0.000000  0.366920  0.587146  1
  H  H52  1  0.000000  0.015836  0.579521  1
  H  H53  1  0.000000  0.634001  0.558688  1
  H  H54  1  0.000000  0.252166  0.537855  1
  H  H55  1  0.500000  0.794167  0.555896  1
  H  H56  1  0.500000  0.412332  0.535062  1
  H  H57  1  0.500000  0.176002  0.576729  1
  H  H58  1  0.500000  0.824919  0.569105  1
  H  H59  1  0.500000  0.443084  0.548271  1
  H  H60  1  0.500000  0.206753  0.589938  1
  H  H61  1  0.000000  0.130589  0.628812  1
  H  H62  1  0.000000  0.748755  0.607979  1
  H  H63  1  0.000000  0.512424  0.649646  1
  H  H64  1  0.000000  0.161341  0.642021  1
  H  H65  1  0.000000  0.779506  0.621188  1
  H  H66  1  0.000000  0.397671  0.600355  1
  H  H67  1  0.500000  0.939672  0.618396  1
  H  H68  1  0.500000  0.557837  0.597562  1
  H  H69  1  0.500000  0.321507  0.639229  1
  H  H70  1  0.500000  0.970423  0.631605  1
  H  H71  1  0.500000  0.588588  0.610771  1
  H  H72  1  0.500000  0.352258  0.652438  1
  H  H73  1  0.000000  0.276094  0.691312  1
  H  H74  1  0.000000  0.894259  0.670479  1
  H  H75  1  0.000000  0.657929  0.712146  1
  H  H76  1  0.000000  0.306846  0.704521  1
  H  H77  1  0.000000  0.925011  0.683688  1
  H  H78  1  0.000000  0.543176  0.662855  1
  H  H79  1  0.500000  0.085177  0.680896  1
  H  H80  1  0.500000  0.703342  0.660062  1
  H  H81  1  0.500000  0.467012  0.701729  1
  H  H82  1  0.500000  0.115928  0.694105  1
  H  H83  1  0.500000  0.734093  0.673271  1
  H  H84  1  0.500000  0.497763  0.714938  1
