# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95613257
_cell_length_b   6.82249764
_cell_length_c   52.21573065
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   61.17134846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H99
_cell_volume   2170.94720647
_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  0.251840  0.885020  0.265700  1
  H  H2  1  0.918506  0.885020  0.265700  1
  H  H3  1  0.251840  0.551687  0.265700  1
  H  H4  1  0.585173  0.885020  0.265700  1
  H  H5  1  0.918506  0.551687  0.265700  1
  H  H6  1  0.251840  0.218354  0.265700  1
  H  H7  1  0.585173  0.551687  0.265700  1
  H  H8  1  0.918506  0.218354  0.265700  1
  H  H9  1  0.585173  0.218354  0.265700  1
  H  H10  1  0.049670  0.985292  0.302576  1
  H  H11  1  0.716337  0.985292  0.302576  1
  H  H12  1  0.049670  0.651958  0.302576  1
  H  H13  1  0.383003  0.985292  0.302576  1
  H  H14  1  0.716337  0.651958  0.302576  1
  H  H15  1  0.049670  0.318625  0.302576  1
  H  H16  1  0.383003  0.651958  0.302576  1
  H  H17  1  0.716337  0.318625  0.302576  1
  H  H18  1  0.383003  0.318625  0.302576  1
  H  H19  1  0.847591  0.085541  0.338970  1
  H  H20  1  0.514258  0.085541  0.338970  1
  H  H21  1  0.847591  0.752208  0.338970  1
  H  H22  1  0.180925  0.085541  0.338970  1
  H  H23  1  0.514258  0.752208  0.338970  1
  H  H24  1  0.847591  0.418874  0.338970  1
  H  H25  1  0.180925  0.752208  0.338970  1
  H  H26  1  0.514258  0.418874  0.338970  1
  H  H27  1  0.180925  0.418874  0.338970  1
  H  H28  1  0.645311  0.185921  0.375511  1
  H  H29  1  0.311978  0.185921  0.375511  1
  H  H30  1  0.645311  0.852588  0.375511  1
  H  H31  1  0.978644  0.185921  0.375511  1
  H  H32  1  0.311978  0.852588  0.375511  1
  H  H33  1  0.645311  0.519254  0.375511  1
  H  H34  1  0.978644  0.852588  0.375511  1
  H  H35  1  0.311978  0.519254  0.375511  1
  H  H36  1  0.978644  0.519254  0.375511  1
  H  H37  1  0.443749  0.285910  0.412034  1
  H  H38  1  0.110416  0.285910  0.412034  1
  H  H39  1  0.443749  0.952576  0.412034  1
  H  H40  1  0.777083  0.285910  0.412034  1
  H  H41  1  0.110416  0.952576  0.412034  1
  H  H42  1  0.443749  0.619243  0.412034  1
  H  H43  1  0.777083  0.952576  0.412034  1
  H  H44  1  0.110416  0.619243  0.412034  1
  H  H45  1  0.777083  0.619243  0.412034  1
  H  H46  1  0.239809  0.387214  0.448767  1
  H  H47  1  0.906476  0.387214  0.448767  1
  H  H48  1  0.239809  0.053880  0.448767  1
  H  H49  1  0.573143  0.387214  0.448767  1
  H  H50  1  0.906476  0.053880  0.448767  1
  H  H51  1  0.239809  0.720547  0.448767  1
  H  H52  1  0.573143  0.053880  0.448767  1
  H  H53  1  0.906476  0.720547  0.448767  1
  H  H54  1  0.573143  0.720547  0.448767  1
  H  H55  1  0.447870  0.283523  0.485734  1
  H  H56  1  0.114536  0.283523  0.485734  1
  H  H57  1  0.447870  0.950190  0.485734  1
  H  H58  1  0.781203  0.283523  0.485734  1
  H  H59  1  0.114536  0.950190  0.485734  1
  H  H60  1  0.447870  0.616857  0.485734  1
  H  H61  1  0.781203  0.950190  0.485734  1
  H  H62  1  0.114536  0.616857  0.485734  1
  H  H63  1  0.781203  0.616857  0.485734  1
  H  H64  1  0.243963  0.384809  0.522468  1
  H  H65  1  0.910629  0.384809  0.522468  1
  H  H66  1  0.243963  0.051476  0.522468  1
  H  H67  1  0.577296  0.384809  0.522468  1
  H  H68  1  0.910629  0.051476  0.522468  1
  H  H69  1  0.243963  0.718143  0.522468  1
  H  H70  1  0.577296  0.051476  0.522468  1
  H  H71  1  0.910629  0.718143  0.522468  1
  H  H72  1  0.577296  0.718143  0.522468  1
  H  H73  1  0.042160  0.484927  0.558987  1
  H  H74  1  0.708827  0.484927  0.558987  1
  H  H75  1  0.042160  0.151594  0.558987  1
  H  H76  1  0.375494  0.484927  0.558987  1
  H  H77  1  0.708827  0.151594  0.558987  1
  H  H78  1  0.042160  0.818261  0.558987  1
  H  H79  1  0.375494  0.151594  0.558987  1
  H  H80  1  0.708827  0.818261  0.558987  1
  H  H81  1  0.375494  0.818261  0.558987  1
  H  H82  1  0.839987  0.585229  0.595381  1
  H  H83  1  0.506653  0.585229  0.595381  1
  H  H84  1  0.839987  0.251896  0.595381  1
  H  H85  1  0.173320  0.585229  0.595381  1
  H  H86  1  0.506653  0.251896  0.595381  1
  H  H87  1  0.839987  0.918563  0.595381  1
  H  H88  1  0.173320  0.251896  0.595381  1
  H  H89  1  0.506653  0.918563  0.595381  1
  H  H90  1  0.173320  0.918563  0.595381  1
  H  H91  1  0.637831  0.685493  0.632257  1
  H  H92  1  0.304498  0.685493  0.632257  1
  H  H93  1  0.637831  0.352159  0.632257  1
  H  H94  1  0.971164  0.685493  0.632257  1
  H  H95  1  0.304498  0.352159  0.632257  1
  H  H96  1  0.637831  0.018826  0.632257  1
  H  H97  1  0.971164  0.352159  0.632257  1
  H  H98  1  0.304498  0.018826  0.632257  1
  H  H99  1  0.971164  0.018826  0.632257  1
