#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_enrofloxacin_m1_cat
_audit_creation_date '08:22:05 (GMT+1.0) 5th April 2023'
_audit_creation_method 'Generated by CASTEP 22.110'
 
_symmetry_space_group_name_H-M     'P1'
_symmetry_Int_Tables_number           1
 
_cell_length_a           28.565100000000001
_cell_length_b           20.869599999999998
_cell_length_c           19.415900000000001
_cell_angle_alpha        90.000000000000000
_cell_angle_beta         90.000000000000000
_cell_angle_gamma        90.000000000000000
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
H1  H   0.420218004053352  0.412391707438954  0.510327586923942 0.0100 1.0000
H2  H   0.406718733938177  0.456390567022528  0.586214514192793 0.0100 1.0000
H3  H   0.392617691110580  0.607887835057164  0.486961887740155 0.0100 1.0000
H4  H   0.389394982000592  0.575182918957212  0.571238164506256 0.0100 1.0000
H5  H   0.323612394338184  0.545919786453857  0.448986875133443 0.0100 1.0000
H6  H   0.308932647996986  0.591265350684001  0.524551476470332 0.0100 1.0000
H7  H   0.340440556569878  0.425783607663948  0.464952391659753 0.0100 1.0000
H8  H   0.337130026400115  0.393791056703148  0.550615788079085 0.0100 1.0000
H9  H   0.744533242672673  0.511295501257324  0.434616926592596 0.0100 1.0000
H10 H   0.516609078821697  0.609863933280576  0.350974829648487 0.0100 1.0000
H11 H   0.490149896324985  0.459418290750799  0.545897798095226 0.0100 1.0000
H12 H   0.559041740475067  0.381474903850084  0.545795259980465 0.0100 1.0000
H13 H   0.534832264111823  0.420339713931352  0.664036192714389 0.0100 1.0000
H14 H   0.555720747105352  0.501120896096350  0.642344123710521 0.0100 1.0000
H15 H   0.617374315975525  0.377424652783140  0.641166861374446 0.0100 1.0000
H16 H   0.636423471802551  0.459251563872564  0.622465612514473 0.0100 1.0000
H17 H   0.650983465913114  0.457204491633460  0.508211430741869 0.0100 1.0000
H18 H   0.282590158801274  0.480787315419300  0.530347866065167 0.0100 1.0000
H19 H   0.319855199944069  0.498123735593055  0.592643102705042 0.0100 1.0000
C1  C   0.399184249820069  0.452390870298902  0.530078431755308 0.0100 1.0000
C2  C   0.382825441180397  0.564885675004608  0.515850069299365 0.0100 1.0000
C3  C   0.331041360295863  0.552824317720187  0.503908164929603 0.0100 1.0000
C4  C   0.347828879811527  0.435149532453983  0.519459986311531 0.0100 1.0000
C5  C   0.510117723823646  0.577144938108634  0.393744367254716 0.0100 1.0000
C6  C   0.465707841973938  0.564444418154687  0.416983086022358 0.0100 1.0000
C7  C   0.457028839752984  0.521865738240312  0.471988660582774 0.0100 1.0000
C8  C   0.495292616938036  0.491673442393407  0.502586512388845 0.0100 1.0000
C9  C   0.541046980046838  0.503488827841977  0.478765601601798 0.0100 1.0000
C10 C   0.548634862809944  0.546685622476604  0.424060013684649 0.0100 1.0000
C11 C   0.596131229608011  0.561286362419801  0.396091890719568 0.0100 1.0000
C12 C   0.633552535514649  0.524766555929953  0.429645092364015 0.0100 1.0000
C13 C   0.623255351010229  0.484123857087317  0.483078249942346 0.0100 1.0000
C14 C   0.682884377103900  0.530027498921395  0.406387949771774 0.0100 1.0000
C15 C   0.573305338532123  0.427134393603136  0.563720384498149 0.0100 1.0000
C16 C   0.559316431559380  0.449646551943690  0.634783893270908 0.0100 1.0000
C17 C   0.607936733670412  0.424612723280685  0.621877383541899 0.0100 1.0000
N1  N   0.410056966042762  0.510146898579260  0.492084928692702 0.0100 1.0000
N2  N   0.317133389512900  0.491250377950452  0.540184180909152 0.0100 1.0000
N3  N   0.579614116446716  0.473403913233327  0.508895813434850 0.0100 1.0000
O1  O   0.713544074575845  0.507775072770134  0.455593457812791 0.0100 1.0000
O2  O   0.696077008113932  0.550278911565582  0.351282230831852 0.0100 1.0000
O3  O   0.601174149562185  0.601033803862991  0.349975620529760 0.0100 1.0000
F1  F   0.428218347072212  0.592627642971002  0.385546005935282 0.0100 1.0000
