# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.57587290
_cell_length_b   12.53410846
_cell_length_c   50.72082456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.43713970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H90
_cell_volume   8604.86181349
_cell_formula_units_Z   45
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  0.429916  0.018824  0.315657  1
  H  H2  1  0.409977  0.739684  0.285354  1
  H  H3  1  0.449855  0.297965  0.345960  1
  H  H4  1  0.763249  0.685491  0.315657  1
  H  H5  1  0.743311  0.406350  0.285354  1
  H  H6  1  0.096583  0.352157  0.315657  1
  H  H7  1  0.783188  0.964631  0.345960  1
  H  H8  1  0.076644  0.073017  0.285354  1
  H  H9  1  0.116521  0.631298  0.345960  1
  H  H10  1  0.342067  0.788932  0.351010  1
  H  H11  1  0.322128  0.509792  0.320707  1
  H  H12  1  0.302189  0.230651  0.290404  1
  H  H13  1  0.675400  0.455599  0.351010  1
  H  H14  1  0.655461  0.176459  0.320707  1
  H  H15  1  0.008733  0.122266  0.351010  1
  H  H16  1  0.635523  0.897318  0.290404  1
  H  H17  1  0.988795  0.843125  0.320707  1
  H  H18  1  0.968856  0.563985  0.290404  1
  H  H19  1  0.489732  0.856245  0.406566  1
  H  H20  1  0.469793  0.577105  0.376263  1
  H  H21  1  0.509670  0.135386  0.436869  1
  H  H22  1  0.823065  0.522912  0.406566  1
  H  H23  1  0.803127  0.243772  0.376263  1
  H  H24  1  0.156398  0.189579  0.406566  1
  H  H25  1  0.843004  0.802053  0.436869  1
  H  H26  1  0.136460  0.910438  0.376263  1
  H  H27  1  0.176337  0.468719  0.436869  1
  H  H28  1  0.401882  0.626354  0.441919  1
  H  H29  1  0.381944  0.347213  0.411616  1
  H  H30  1  0.362005  0.068073  0.381313  1
  H  H31  1  0.735216  0.293020  0.441919  1
  H  H32  1  0.715277  0.013880  0.411616  1
  H  H33  1  0.068549  0.959687  0.441919  1
  H  H34  1  0.695339  0.734739  0.381313  1
  H  H35  1  0.048610  0.680547  0.411616  1
  H  H36  1  0.028672  0.401406  0.381313  1
  H  H37  1  0.549548  0.693667  0.497475  1
  H  H38  1  0.529609  0.414526  0.467172  1
  H  H39  1  0.569486  0.972807  0.527778  1
  H  H40  1  0.882881  0.360333  0.497475  1
  H  H41  1  0.862942  0.081193  0.467172  1
  H  H42  1  0.216214  0.027000  0.497475  1
  H  H43  1  0.902820  0.639474  0.527778  1
  H  H44  1  0.196276  0.747860  0.467172  1
  H  H45  1  0.236153  0.306141  0.527778  1
  H  H46  1  0.461698  0.463775  0.532828  1
  H  H47  1  0.441760  0.184635  0.502525  1
  H  H48  1  0.421821  0.905494  0.472222  1
  H  H49  1  0.795032  0.130442  0.532828  1
  H  H50  1  0.775093  0.851301  0.502525  1
  H  H51  1  0.128365  0.797108  0.532828  1
  H  H52  1  0.755154  0.572161  0.472222  1
  H  H53  1  0.108426  0.517968  0.502525  1
  H  H54  1  0.088488  0.238827  0.472222  1
  H  H55  1  0.609363  0.531088  0.588384  1
  H  H56  1  0.589425  0.251948  0.558081  1
  H  H57  1  0.629302  0.810229  0.618687  1
  H  H58  1  0.942697  0.197755  0.588384  1
  H  H59  1  0.922758  0.918614  0.558081  1
  H  H60  1  0.276030  0.864421  0.588384  1
  H  H61  1  0.962635  0.476895  0.618687  1
  H  H62  1  0.256091  0.585281  0.558081  1
  H  H63  1  0.295969  0.143562  0.618687  1
  H  H64  1  0.521514  0.301196  0.623737  1
  H  H65  1  0.501575  0.022056  0.593434  1
  H  H66  1  0.481637  0.742915  0.563131  1
  H  H67  1  0.854847  0.967863  0.623737  1
  H  H68  1  0.834909  0.688723  0.593434  1
  H  H69  1  0.188181  0.634530  0.623737  1
  H  H70  1  0.814970  0.409582  0.563131  1
  H  H71  1  0.168242  0.355389  0.593434  1
  H  H72  1  0.148303  0.076249  0.563131  1
  H  H73  1  0.669179  0.368509  0.679293  1
  H  H74  1  0.649241  0.089369  0.648990  1
  H  H75  1  0.689118  0.647650  0.709596  1
  H  H76  1  0.002513  0.035176  0.679293  1
  H  H77  1  0.982574  0.756036  0.648990  1
  H  H78  1  0.335846  0.701843  0.679293  1
  H  H79  1  0.022451  0.314317  0.709596  1
  H  H80  1  0.315907  0.422702  0.648990  1
  H  H81  1  0.355785  0.980983  0.709596  1
  H  H82  1  0.581330  0.138618  0.714646  1
  H  H83  1  0.561391  0.859477  0.684343  1
  H  H84  1  0.541453  0.580337  0.654040  1
  H  H85  1  0.914663  0.805284  0.714646  1
  H  H86  1  0.894725  0.526144  0.684343  1
  H  H87  1  0.247997  0.471951  0.714646  1
  H  H88  1  0.874786  0.247003  0.654040  1
  H  H89  1  0.228058  0.192811  0.684343  1
  H  H90  1  0.208119  0.913670  0.654040  1
