# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61023233
_cell_length_b   10.21780703
_cell_length_c   47.21982436
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   2168.03694527
_cell_formula_units_Z   54
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  0.739335  0.979351  0.324597  1
  H  H2  1  0.428700  0.357375  0.291310  1
  H  H3  1  0.579133  0.658343  0.305733  1
  H  H4  1  0.579133  0.158343  0.305733  1
  H  H5  1  0.739335  0.479351  0.324597  1
  H  H6  1  0.428700  0.857375  0.291310  1
  H  H7  1  0.079133  0.158343  0.305733  1
  H  H8  1  0.239335  0.479351  0.324597  1
  H  H9  1  0.928700  0.857375  0.291310  1
  H  H10  1  0.239335  0.979351  0.324597  1
  H  H11  1  0.928700  0.357375  0.291310  1
  H  H12  1  0.079133  0.658343  0.305733  1
  H  H13  1  0.211315  0.924116  0.371218  1
  H  H14  1  0.895146  0.291318  0.339029  1
  H  H15  1  0.054434  0.610199  0.355531  1
  H  H16  1  0.054434  0.110199  0.355531  1
  H  H17  1  0.211315  0.424116  0.371218  1
  H  H18  1  0.895146  0.791318  0.339029  1
  H  H19  1  0.554434  0.110199  0.355531  1
  H  H20  1  0.711315  0.424116  0.371218  1
  H  H21  1  0.395146  0.791318  0.339029  1
  H  H22  1  0.711315  0.924116  0.371218  1
  H  H23  1  0.395146  0.291318  0.339029  1
  H  H24  1  0.554434  0.610199  0.355531  1
  H  H25  1  0.685232  0.872057  0.418731  1
  H  H26  1  0.369655  0.240792  0.386985  1
  H  H27  1  0.527357  0.556306  0.402850  1
  H  H28  1  0.527357  0.056306  0.402850  1
  H  H29  1  0.685232  0.372057  0.418731  1
  H  H30  1  0.369655  0.740792  0.386985  1
  H  H31  1  0.027357  0.056306  0.402850  1
  H  H32  1  0.185232  0.372057  0.418731  1
  H  H33  1  0.869655  0.740792  0.386985  1
  H  H34  1  0.185232  0.872057  0.418731  1
  H  H35  1  0.869655  0.240792  0.386985  1
  H  H36  1  0.027357  0.556306  0.402850  1
  H  H37  1  0.158753  0.819322  0.466252  1
  H  H38  1  0.843066  0.187817  0.434533  1
  H  H39  1  0.000934  0.503611  0.450404  1
  H  H40  1  0.000934  0.003611  0.450404  1
  H  H41  1  0.158753  0.319322  0.466252  1
  H  H42  1  0.843066  0.687817  0.434533  1
  H  H43  1  0.500934  0.003611  0.450404  1
  H  H44  1  0.658753  0.319322  0.466252  1
  H  H45  1  0.343066  0.687817  0.434533  1
  H  H46  1  0.658753  0.819322  0.466252  1
  H  H47  1  0.343066  0.187817  0.434533  1
  H  H48  1  0.500934  0.503611  0.450404  1
  H  H49  1  0.632291  0.766601  0.513798  1
  H  H50  1  0.316610  0.135103  0.482095  1
  H  H51  1  0.474450  0.450852  0.497946  1
  H  H52  1  0.474450  0.950852  0.497946  1
  H  H53  1  0.632291  0.266601  0.513798  1
  H  H54  1  0.316610  0.635103  0.482095  1
  H  H55  1  0.974450  0.950852  0.497946  1
  H  H56  1  0.132291  0.266601  0.513798  1
  H  H57  1  0.816610  0.635103  0.482095  1
  H  H58  1  0.132291  0.766601  0.513798  1
  H  H59  1  0.816610  0.135103  0.482095  1
  H  H60  1  0.974450  0.450852  0.497946  1
  H  H61  1  0.105835  0.713887  0.561359  1
  H  H62  1  0.790148  0.082382  0.529640  1
  H  H63  1  0.947967  0.398093  0.545489  1
  H  H64  1  0.947967  0.898093  0.545489  1
  H  H65  1  0.105835  0.213887  0.561359  1
  H  H66  1  0.790148  0.582382  0.529640  1
  H  H67  1  0.447967  0.898093  0.545489  1
  H  H68  1  0.605835  0.213887  0.561359  1
  H  H69  1  0.290148  0.582382  0.529640  1
  H  H70  1  0.605835  0.713887  0.561359  1
  H  H71  1  0.290148  0.082382  0.529640  1
  H  H72  1  0.447967  0.398093  0.545489  1
  H  H73  1  0.579245  0.660911  0.608907  1
  H  H74  1  0.263669  0.029647  0.577162  1
  H  H75  1  0.421544  0.345398  0.593042  1
  H  H76  1  0.421544  0.845398  0.593042  1
  H  H77  1  0.579245  0.160911  0.608907  1
  H  H78  1  0.263669  0.529647  0.577162  1
  H  H79  1  0.921544  0.845398  0.593042  1
  H  H80  1  0.079245  0.160911  0.608907  1
  H  H81  1  0.763669  0.529647  0.577162  1
  H  H82  1  0.079245  0.660911  0.608907  1
  H  H83  1  0.763669  0.029647  0.577162  1
  H  H84  1  0.921544  0.345398  0.593042  1
  H  H85  1  0.053754  0.610385  0.656863  1
  H  H86  1  0.737586  0.977588  0.624675  1
  H  H87  1  0.894467  0.291505  0.640361  1
  H  H88  1  0.894467  0.791505  0.640361  1
  H  H89  1  0.053754  0.110385  0.656863  1
  H  H90  1  0.737586  0.477588  0.624675  1
  H  H91  1  0.394467  0.791505  0.640361  1
  H  H92  1  0.553754  0.110385  0.656863  1
  H  H93  1  0.237586  0.477588  0.624675  1
  H  H94  1  0.553754  0.610385  0.656863  1
  H  H95  1  0.237586  0.977588  0.624675  1
  H  H96  1  0.394467  0.291505  0.640361  1
  H  H97  1  0.520201  0.544329  0.704582  1
  H  H98  1  0.209565  0.922352  0.671295  1
  H  H99  1  0.369767  0.243361  0.690160  1
  H  H100  1  0.369767  0.743361  0.690160  1
  H  H101  1  0.520201  0.044329  0.704582  1
  H  H102  1  0.209565  0.422352  0.671295  1
  H  H103  1  0.869767  0.743361  0.690160  1
  H  H104  1  0.020201  0.044329  0.704582  1
  H  H105  1  0.709565  0.422352  0.671295  1
  H  H106  1  0.020201  0.544329  0.704582  1
  H  H107  1  0.709565  0.922352  0.671295  1
  H  H108  1  0.869767  0.243361  0.690160  1
