# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94930351
_cell_length_b   6.82774031
_cell_length_c   52.30317347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   61.17077572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H99
_cell_volume   2174.10534814
_cell_formula_units_Z   49
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  0.220003  0.902238  0.264884  1
  H  H2  1  0.886670  0.902238  0.264884  1
  H  H3  1  0.220003  0.568905  0.264884  1
  H  H4  1  0.553336  0.902238  0.264884  1
  H  H5  1  0.886670  0.568905  0.264884  1
  H  H6  1  0.220003  0.235572  0.264884  1
  H  H7  1  0.553336  0.568905  0.264884  1
  H  H8  1  0.886670  0.235572  0.264884  1
  H  H9  1  0.553336  0.235572  0.264884  1
  H  H10  1  0.017799  1.002453  0.301773  1
  H  H11  1  0.684466  1.002453  0.301773  1
  H  H12  1  0.017799  0.669120  0.301773  1
  H  H13  1  0.351132  1.002453  0.301773  1
  H  H14  1  0.684466  0.669120  0.301773  1
  H  H15  1  0.017799  0.335786  0.301773  1
  H  H16  1  0.351132  0.669120  0.301773  1
  H  H17  1  0.684466  0.335786  0.301773  1
  H  H18  1  0.351132  0.335786  0.301773  1
  H  H19  1  0.815786  0.102601  0.338181  1
  H  H20  1  0.482453  0.102601  0.338181  1
  H  H21  1  0.815786  0.769268  0.338181  1
  H  H22  1  0.149119  0.102601  0.338181  1
  H  H23  1  0.482453  0.769268  0.338181  1
  H  H24  1  0.815786  0.435934  0.338181  1
  H  H25  1  0.149119  0.769268  0.338181  1
  H  H26  1  0.482453  0.435934  0.338181  1
  H  H27  1  0.149119  0.435934  0.338181  1
  H  H28  1  0.614150  0.202561  0.374716  1
  H  H29  1  0.280817  0.202561  0.374716  1
  H  H30  1  0.614150  0.869228  0.374716  1
  H  H31  1  0.947483  0.202561  0.374716  1
  H  H32  1  0.280817  0.869228  0.374716  1
  H  H33  1  0.614150  0.535895  0.374716  1
  H  H34  1  0.947483  0.869228  0.374716  1
  H  H35  1  0.280817  0.535895  0.374716  1
  H  H36  1  0.947483  0.535895  0.374716  1
  H  H37  1  0.410050  0.303924  0.411471  1
  H  H38  1  0.076716  0.303924  0.411471  1
  H  H39  1  0.410050  0.970590  0.411471  1
  H  H40  1  0.743383  0.303924  0.411471  1
  H  H41  1  0.076716  0.970590  0.411471  1
  H  H42  1  0.410050  0.637257  0.411471  1
  H  H43  1  0.743383  0.970590  0.411471  1
  H  H44  1  0.076716  0.637257  0.411471  1
  H  H45  1  0.743383  0.637257  0.411471  1
  H  H46  1  0.618791  0.199828  0.448465  1
  H  H47  1  0.285458  0.199828  0.448465  1
  H  H48  1  0.618791  0.866495  0.448465  1
  H  H49  1  0.952124  0.199828  0.448465  1
  H  H50  1  0.285458  0.866495  0.448465  1
  H  H51  1  0.618791  0.533161  0.448465  1
  H  H52  1  0.952124  0.866495  0.448465  1
  H  H53  1  0.285458  0.533161  0.448465  1
  H  H54  1  0.952124  0.533161  0.448465  1
  H  H55  1  0.414664  0.301204  0.485219  1
  H  H56  1  0.081331  0.301204  0.485219  1
  H  H57  1  0.414664  0.967870  0.485219  1
  H  H58  1  0.747998  0.301204  0.485219  1
  H  H59  1  0.081331  0.967870  0.485219  1
  H  H60  1  0.414664  0.634537  0.485219  1
  H  H61  1  0.747998  0.967870  0.485219  1
  H  H62  1  0.081331  0.634537  0.485219  1
  H  H63  1  0.747998  0.634537  0.485219  1
  H  H64  1  0.213267  0.401034  0.521759  1
  H  H65  1  0.879934  0.401034  0.521759  1
  H  H66  1  0.213267  0.067700  0.521759  1
  H  H67  1  0.546601  0.401034  0.521759  1
  H  H68  1  0.879934  0.067700  0.521759  1
  H  H69  1  0.213267  0.734367  0.521759  1
  H  H70  1  0.546601  0.067700  0.521759  1
  H  H71  1  0.879934  0.734367  0.521759  1
  H  H72  1  0.546601  0.734367  0.521759  1
  H  H73  1  0.011120  0.501277  0.558314  1
  H  H74  1  0.677787  0.501277  0.558314  1
  H  H75  1  0.011120  0.167944  0.558314  1
  H  H76  1  0.344454  0.501277  0.558314  1
  H  H77  1  0.677787  0.167944  0.558314  1
  H  H78  1  0.011120  0.834611  0.558314  1
  H  H79  1  0.344454  0.167944  0.558314  1
  H  H80  1  0.677787  0.834611  0.558314  1
  H  H81  1  0.344454  0.834611  0.558314  1
  H  H82  1  0.809202  0.601373  0.594722  1
  H  H83  1  0.475868  0.601373  0.594722  1
  H  H84  1  0.809202  0.268040  0.594722  1
  H  H85  1  0.142535  0.601373  0.594722  1
  H  H86  1  0.475868  0.268040  0.594722  1
  H  H87  1  0.809202  0.934707  0.594722  1
  H  H88  1  0.142535  0.268040  0.594722  1
  H  H89  1  0.475868  0.934707  0.594722  1
  H  H90  1  0.142535  0.934707  0.594722  1
  H  H91  1  0.606985  0.701596  0.631612  1
  H  H92  1  0.273651  0.701596  0.631612  1
  H  H93  1  0.606985  0.368262  0.631612  1
  H  H94  1  0.940318  0.701596  0.631612  1
  H  H95  1  0.273651  0.368262  0.631612  1
  H  H96  1  0.606985  0.034929  0.631612  1
  H  H97  1  0.940318  0.368262  0.631612  1
  H  H98  1  0.273651  0.034929  0.631612  1
  H  H99  1  0.940318  0.034929  0.631612  1
