# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96699151
_cell_length_b   6.82131837
_cell_length_c   52.77097509
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.97291057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   2324.8319398
_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  0.031642  0.920347  0.243605  1
  H  H2  1  0.698309  0.587014  0.243605  1
  H  H3  1  0.698309  0.920347  0.243605  1
  H  H4  1  0.364976  0.920347  0.243605  1
  H  H5  1  0.364976  0.253680  0.243605  1
  H  H6  1  0.364976  0.587014  0.243605  1
  H  H7  1  0.031642  0.587014  0.243605  1
  H  H8  1  0.031642  0.253680  0.243605  1
  H  H9  1  0.698309  0.253680  0.243605  1
  H  H10  1  0.225666  0.783798  0.279519  1
  H  H11  1  0.892333  0.450464  0.279519  1
  H  H12  1  0.892333  0.783798  0.279519  1
  H  H13  1  0.558999  0.783798  0.279519  1
  H  H14  1  0.558999  0.117131  0.279519  1
  H  H15  1  0.558999  0.450464  0.279519  1
  H  H16  1  0.225666  0.450464  0.279519  1
  H  H17  1  0.225666  0.117131  0.279519  1
  H  H18  1  0.892333  0.117131  0.279519  1
  H  H19  1  0.397963  0.623316  0.315010  1
  H  H20  1  0.064629  0.289983  0.315010  1
  H  H21  1  0.064629  0.623316  0.315010  1
  H  H22  1  0.731296  0.623316  0.315010  1
  H  H23  1  0.731296  0.956650  0.315010  1
  H  H24  1  0.731296  0.289983  0.315010  1
  H  H25  1  0.397963  0.289983  0.315010  1
  H  H26  1  0.397963  0.956650  0.315010  1
  H  H27  1  0.064629  0.956650  0.315010  1
  H  H28  1  0.531703  0.420304  0.350536  1
  H  H29  1  0.198370  0.086970  0.350536  1
  H  H30  1  0.198370  0.420304  0.350536  1
  H  H31  1  0.865037  0.420304  0.350536  1
  H  H32  1  0.865037  0.753637  0.350536  1
  H  H33  1  0.865037  0.086970  0.350536  1
  H  H34  1  0.531703  0.086970  0.350536  1
  H  H35  1  0.531703  0.753637  0.350536  1
  H  H36  1  0.198370  0.753637  0.350536  1
  H  H37  1  0.703203  0.258953  0.386153  1
  H  H38  1  0.369870  0.925620  0.386153  1
  H  H39  1  0.369870  0.258953  0.386153  1
  H  H40  1  0.036536  0.258953  0.386153  1
  H  H41  1  0.036536  0.592286  0.386153  1
  H  H42  1  0.036536  0.925620  0.386153  1
  H  H43  1  0.703203  0.925620  0.386153  1
  H  H44  1  0.703203  0.592286  0.386153  1
  H  H45  1  0.369870  0.592286  0.386153  1
  H  H46  1  0.896677  0.121743  0.421778  1
  H  H47  1  0.563343  0.788410  0.421778  1
  H  H48  1  0.563343  0.121743  0.421778  1
  H  H49  1  0.230010  0.121743  0.421778  1
  H  H50  1  0.230010  0.455076  0.421778  1
  H  H51  1  0.230010  0.788410  0.421778  1
  H  H52  1  0.896677  0.788410  0.421778  1
  H  H53  1  0.896677  0.455076  0.421778  1
  H  H54  1  0.563343  0.455076  0.421778  1
  H  H55  1  0.084072  0.977758  0.457464  1
  H  H56  1  0.750738  0.644425  0.457464  1
  H  H57  1  0.750738  0.977758  0.457464  1
  H  H58  1  0.417405  0.977758  0.457464  1
  H  H59  1  0.417405  0.311091  0.457464  1
  H  H60  1  0.417405  0.644425  0.457464  1
  H  H61  1  0.084072  0.644425  0.457464  1
  H  H62  1  0.084072  0.311091  0.457464  1
  H  H63  1  0.750738  0.311091  0.457464  1
  H  H64  1  0.277545  0.840548  0.493089  1
  H  H65  1  0.944212  0.507215  0.493089  1
  H  H66  1  0.944212  0.840548  0.493089  1
  H  H67  1  0.610879  0.840548  0.493089  1
  H  H68  1  0.610879  0.173881  0.493089  1
  H  H69  1  0.610879  0.507215  0.493089  1
  H  H70  1  0.277545  0.507215  0.493089  1
  H  H71  1  0.277545  0.173881  0.493089  1
  H  H72  1  0.944212  0.173881  0.493089  1
  H  H73  1  0.449045  0.679197  0.528706  1
  H  H74  1  0.115712  0.345864  0.528706  1
  H  H75  1  0.115712  0.679197  0.528706  1
  H  H76  1  0.782378  0.679197  0.528706  1
  H  H77  1  0.782378  1.012530  0.528706  1
  H  H78  1  0.782378  0.345864  0.528706  1
  H  H79  1  0.449045  0.345864  0.528706  1
  H  H80  1  0.449045  1.012530  0.528706  1
  H  H81  1  0.115712  1.012530  0.528706  1
  H  H82  1  0.582786  0.476185  0.564232  1
  H  H83  1  0.249452  0.142851  0.564232  1
  H  H84  1  0.249452  0.476185  0.564232  1
  H  H85  1  0.916119  0.476185  0.564232  1
  H  H86  1  0.916119  0.809518  0.564232  1
  H  H87  1  0.916119  0.142851  0.564232  1
  H  H88  1  0.582786  0.142851  0.564232  1
  H  H89  1  0.582786  0.809518  0.564232  1
  H  H90  1  0.249452  0.809518  0.564232  1
  H  H91  1  0.755082  0.315703  0.599722  1
  H  H92  1  0.421749  0.982370  0.599722  1
  H  H93  1  0.421749  0.315703  0.599722  1
  H  H94  1  0.088416  0.315703  0.599722  1
  H  H95  1  0.088416  0.649036  0.599722  1
  H  H96  1  0.088416  0.982370  0.599722  1
  H  H97  1  0.755082  0.982370  0.599722  1
  H  H98  1  0.755082  0.649036  0.599722  1
  H  H99  1  0.421749  0.649036  0.599722  1
  H  H100  1  0.949106  0.179154  0.635637  1
  H  H101  1  0.615773  0.845821  0.635637  1
  H  H102  1  0.615773  0.179154  0.635637  1
  H  H103  1  0.282440  0.179154  0.635637  1
  H  H104  1  0.282440  0.512487  0.635637  1
  H  H105  1  0.282440  0.845821  0.635637  1
  H  H106  1  0.949106  0.845821  0.635637  1
  H  H107  1  0.949106  0.512487  0.635637  1
  H  H108  1  0.615773  0.512487  0.635637  1
