# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net
data_I
_chemical_name_common '#MOF-5 (=IRMOF-1) relaxed to max. force of 8.5e-5 eV/AA by TK @ 19.02.2018'
_cell_length_a 18.4739
_cell_length_b 18.4741
_cell_length_c 18.4739
_cell_angle_alpha 59.9967
_cell_angle_beta 59.997
_cell_angle_gamma 59.9967
_space_group_name_H-M_alt 'P 1'
_space_group_name_Hall 'P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    Zn0     Zn   0.26665   0.09245   0.26665   1.000
    Zn1     Zn   0.26665   0.26665   0.09245   1.000
    Zn2     Zn   0.09245   0.26665   0.26665   1.000
    Zn3     Zn   0.67954   0.85375   0.67954   1.000
    Zn4     Zn   0.67955   0.67955   0.67955   1.000
    Zn5     Zn   0.85375   0.67954   0.67954   1.000
    Zn6     Zn   0.26664   0.26665   0.26664   1.000
    Zn7     Zn   0.67954   0.67954   0.85375   1.000
    O8      O    0.22310   0.22310   0.22310   1.000
    O9      O    0.16788   0.04459   0.33997   1.000
    O10     O    0.33998   0.16788   0.04459   1.000
    O11     O    0.04460   0.33997   0.16788   1.000
    O12     O    0.72310   0.72310   0.72310   1.000
    O13     O    0.77832   0.90160   0.60623   1.000
    O14     O    0.60624   0.77832   0.60624   1.000
    O15     O    0.90161   0.60623   0.60623   1.000
    O16     O    0.33997   0.33996   0.04459   1.000
    O17     O    0.33997   0.04459   0.16789   1.000
    O18     O    0.33995   0.16789   0.33996   1.000
    O19     O    0.60623   0.60623   0.90161   1.000
    O20     O    0.90160   0.60623   0.77831   1.000
    O21     O    0.77832   0.60624   0.60624   1.000
    O22     O    0.16788   0.33996   0.33995   1.000
    O23     O    0.33996   0.04460   0.33996   1.000
    O24     O    0.04459   0.16788   0.33997   1.000
    O25     O    0.60623   0.90160   0.77832   1.000
    O26     O    0.90161   0.77831   0.60622   1.000
    O27     O    0.77831   0.60623   0.90160   1.000
    O28     O    0.16789   0.33997   0.04459   1.000
    O29     O    0.33995   0.33996   0.16788   1.000
    O30     O    0.04459   0.33996   0.33997   1.000
    O31     O    0.60623   0.90161   0.60623   1.000
    O32     O    0.60623   0.77831   0.90161   1.000
    O33     O    0.60624   0.60624   0.77832   1.000
    C34     C    0.08408   0.08408   0.36213   1.000
    C35     C    0.02673   0.02673   0.41949   1.000
    C36     C    0.06538   0.93406   0.44649   1.000
    C37     C    0.36214   0.08408   0.08408   1.000
    C38     C    0.41949   0.02673   0.02673   1.000
    C39     C    0.44650   0.06537   0.93406   1.000
    C40     C    0.08408   0.36213   0.08408   1.000
    C41     C    0.02673   0.41949   0.02673   1.000
    C42     C    0.93406   0.44649   0.06538   1.000
    C43     C    0.86212   0.86212   0.58407   1.000
    C44     C    0.91947   0.91947   0.52673   1.000
    C45     C    0.88082   0.01213   0.49974   1.000
    C46     C    0.58407   0.86213   0.58408   1.000
    C47     C    0.52672   0.91948   0.52673   1.000
    C48     C    0.49972   0.88083   0.49972   1.000
    C49     C    0.86212   0.58408   0.58407   1.000
    C50     C    0.91947   0.52673   0.52672   1.000
    C51     C    0.01214   0.49972   0.49970   1.000
    C52     C    0.36212   0.36212   0.08408   1.000
    C53     C    0.41947   0.41947   0.02673   1.000
    C54     C    0.44649   0.44647   0.93406   1.000
    C55     C    0.44649   0.93406   0.06538   1.000
    C56     C    0.36212   0.08408   0.36212   1.000
    C57     C    0.41947   0.02673   0.41947   1.000
    C58     C    0.44647   0.06538   0.44648   1.000
    C59     C    0.58407   0.58407   0.86212   1.000
    C60     C    0.52673   0.52672   0.91948   1.000
    C61     C    0.49971   0.49972   0.01214   1.000
    C62     C    0.86212   0.58407   0.86212   1.000
    C63     C    0.91947   0.52673   0.91947   1.000
    C64     C    0.01214   0.49973   0.88082   1.000
    C65     C    0.88082   0.49971   0.49973   1.000
    C66     C    0.08407   0.36212   0.36212   1.000
    C67     C    0.02672   0.41947   0.41947   1.000
    C68     C    0.06538   0.44648   0.44646   1.000
    C69     C    0.44648   0.93407   0.44648   1.000
    C70     C    0.93406   0.06537   0.44650   1.000
    C71     C    0.58407   0.86212   0.86212   1.000
    C72     C    0.52674   0.91947   0.91947   1.000
    C73     C    0.49974   0.01213   0.88082   1.000
    C74     C    0.01214   0.88082   0.49972   1.000
    C75     C    0.88082   0.49973   0.01213   1.000
    C76     C    0.06538   0.44649   0.93406   1.000
    C77     C    0.44647   0.44648   0.06538   1.000
    C78     C    0.93406   0.44647   0.44649   1.000
    C79     C    0.49971   0.01214   0.49972   1.000
    C80     C    0.49972   0.88082   0.01214   1.000
    C81     C    0.49973   0.49971   0.88082   1.000
    H82     H    0.13736   0.90480   0.42513   1.000
    H83     H    0.42515   0.13735   0.90480   1.000
    H84     H    0.90480   0.42514   0.13736   1.000
    H85     H    0.80884   0.04140   0.52110   1.000
    H86     H    0.52108   0.80885   0.52108   1.000
    H87     H    0.04140   0.52109   0.52105   1.000
    H88     H    0.42514   0.42511   0.90480   1.000
    H89     H    0.42512   0.90480   0.13736   1.000
    H90     H    0.42511   0.13736   0.42511   1.000
    H91     H    0.52106   0.52108   0.04141   1.000
    H92     H    0.04140   0.52109   0.80884   1.000
    H93     H    0.80884   0.52107   0.52110   1.000
    H94     H    0.13736   0.42513   0.42510   1.000
    H95     H    0.42512   0.90481   0.42513   1.000
    H96     H    0.90480   0.13736   0.42515   1.000
    H97     H    0.52110   0.04140   0.80884   1.000
    H98     H    0.04140   0.80884   0.52107   1.000
    H99     H    0.80884   0.52109   0.04140   1.000
    H100    H    0.13736   0.42514   0.90480   1.000
    H101    H    0.42510   0.42512   0.13736   1.000
    H102    H    0.90479   0.42511   0.42514   1.000
    H103    H    0.52107   0.04141   0.52107   1.000
    H104    H    0.52107   0.80884   0.04140   1.000
    H105    H    0.52110   0.52107   0.80884   1.000
