# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14268808
_cell_length_b   7.88967760
_cell_length_c   47.24771393
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.08772991
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H112
_cell_volume   2969.97684984
_cell_formula_units_Z   56
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  0.686697  0.066515  0.309198  1
  H  H2  1  0.186697  0.566515  0.309198  1
  H  H3  1  0.104498  0.977510  0.340448  1
  H  H4  1  0.604498  0.477510  0.340448  1
  H  H5  1  0.751524  0.742381  0.284552  1
  H  H6  1  0.251524  0.242381  0.284552  1
  H  H7  1  0.169325  0.653375  0.315802  1
  H  H8  1  0.669325  0.153375  0.315802  1
  H  H9  1  0.854498  0.727510  0.340448  1
  H  H10  1  0.354498  0.227510  0.340448  1
  H  H11  1  0.436697  0.816515  0.309198  1
  H  H12  1  0.936697  0.316515  0.309198  1
  H  H13  1  0.001524  0.992381  0.284552  1
  H  H14  1  0.501524  0.492381  0.284552  1
  H  H15  1  0.419325  0.903375  0.315802  1
  H  H16  1  0.919325  0.403375  0.315802  1
  H  H17  1  0.522299  0.888504  0.371698  1
  H  H18  1  0.022299  0.388504  0.371698  1
  H  H19  1  0.940100  0.799499  0.402948  1
  H  H20  1  0.440100  0.299499  0.402948  1
  H  H21  1  0.587126  0.564370  0.347052  1
  H  H22  1  0.087126  0.064370  0.347052  1
  H  H23  1  0.004927  0.475364  0.378302  1
  H  H24  1  0.504927  0.975364  0.378302  1
  H  H25  1  0.690100  0.549499  0.402948  1
  H  H26  1  0.190100  0.049499  0.402948  1
  H  H27  1  0.272299  0.638504  0.371698  1
  H  H28  1  0.772299  0.138504  0.371698  1
  H  H29  1  0.837126  0.814370  0.347052  1
  H  H30  1  0.337126  0.314370  0.347052  1
  H  H31  1  0.254927  0.725364  0.378302  1
  H  H32  1  0.754927  0.225364  0.378302  1
  H  H33  1  0.357901  0.710493  0.434198  1
  H  H34  1  0.857901  0.210493  0.434198  1
  H  H35  1  0.775703  0.621488  0.465448  1
  H  H36  1  0.275703  0.121488  0.465448  1
  H  H37  1  0.422728  0.386359  0.409552  1
  H  H38  1  0.922728  0.886359  0.409552  1
  H  H39  1  0.840529  0.297354  0.440802  1
  H  H40  1  0.340529  0.797354  0.440802  1
  H  H41  1  0.525703  0.371488  0.465448  1
  H  H42  1  0.025703  0.871488  0.465448  1
  H  H43  1  0.107901  0.460493  0.434198  1
  H  H44  1  0.607901  0.960493  0.434198  1
  H  H45  1  0.672728  0.636359  0.409552  1
  H  H46  1  0.172728  0.136359  0.409552  1
  H  H47  1  0.090529  0.547354  0.440802  1
  H  H48  1  0.590529  0.047354  0.440802  1
  H  H49  1  0.193504  0.532482  0.496698  1
  H  H50  1  0.693504  0.032482  0.496698  1
  H  H51  1  0.611305  0.443477  0.527948  1
  H  H52  1  0.111305  0.943477  0.527948  1
  H  H53  1  0.258330  0.208348  0.472052  1
  H  H54  1  0.758330  0.708348  0.472052  1
  H  H55  1  0.676132  0.119343  0.503302  1
  H  H56  1  0.176132  0.619343  0.503302  1
  H  H57  1  0.361305  0.193477  0.527948  1
  H  H58  1  0.861305  0.693477  0.527948  1
  H  H59  1  0.943504  0.282482  0.496698  1
  H  H60  1  0.443504  0.782482  0.496698  1
  H  H61  1  0.508330  0.458348  0.472052  1
  H  H62  1  0.008330  0.958348  0.472052  1
  H  H63  1  0.926132  0.369343  0.503302  1
  H  H64  1  0.426132  0.869343  0.503302  1
  H  H65  1  0.029106  0.354471  0.559198  1
  H  H66  1  0.529106  0.854471  0.559198  1
  H  H67  1  0.446907  0.265466  0.590448  1
  H  H68  1  0.946907  0.765466  0.590448  1
  H  H69  1  0.093933  0.030337  0.534552  1
  H  H70  1  0.593933  0.530337  0.534552  1
  H  H71  1  0.511734  0.941332  0.565802  1
  H  H72  1  0.011734  0.441332  0.565802  1
  H  H73  1  0.196907  0.015466  0.590448  1
  H  H74  1  0.696907  0.515466  0.590448  1
  H  H75  1  0.779106  0.104471  0.559198  1
  H  H76  1  0.279106  0.604471  0.559198  1
  H  H77  1  0.343933  0.280337  0.534552  1
  H  H78  1  0.843933  0.780337  0.534552  1
  H  H79  1  0.761734  0.191332  0.565802  1
  H  H80  1  0.261734  0.691332  0.565802  1
  H  H81  1  0.864708  0.176460  0.621698  1
  H  H82  1  0.364708  0.676460  0.621698  1
  H  H83  1  0.282509  0.087455  0.652948  1
  H  H84  1  0.782509  0.587455  0.652948  1
  H  H85  1  0.929535  0.852326  0.597052  1
  H  H86  1  0.429535  0.352326  0.597052  1
  H  H87  1  0.347336  0.763321  0.628302  1
  H  H88  1  0.847336  0.263321  0.628302  1
  H  H89  1  0.032509  0.837455  0.652948  1
  H  H90  1  0.532509  0.337455  0.652948  1
  H  H91  1  0.614708  0.926460  0.621698  1
  H  H92  1  0.114708  0.426460  0.621698  1
  H  H93  1  0.179535  0.102326  0.597052  1
  H  H94  1  0.679535  0.602326  0.597052  1
  H  H95  1  0.597336  0.013321  0.628302  1
  H  H96  1  0.097336  0.513321  0.628302  1
  H  H97  1  0.700310  0.998449  0.684198  1
  H  H98  1  0.200310  0.498449  0.684198  1
  H  H99  1  0.118111  0.909444  0.715448  1
  H  H100  1  0.618111  0.409444  0.715448  1
  H  H101  1  0.765137  0.674315  0.659552  1
  H  H102  1  0.265137  0.174315  0.659552  1
  H  H103  1  0.182938  0.585310  0.690802  1
  H  H104  1  0.682938  0.085310  0.690802  1
  H  H105  1  0.868111  0.659444  0.715448  1
  H  H106  1  0.368111  0.159444  0.715448  1
  H  H107  1  0.450310  0.748449  0.684198  1
  H  H108  1  0.950310  0.248449  0.684198  1
  H  H109  1  0.015137  0.924315  0.659552  1
  H  H110  1  0.515137  0.424315  0.659552  1
  H  H111  1  0.432938  0.835310  0.690802  1
  H  H112  1  0.932938  0.335310  0.690802  1
