#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_enrofloxacin_cat
_audit_creation_date '09:07:58 (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           29.077182892659199
_cell_length_b           21.078361857264699
_cell_length_c           17.969200000000001
_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   0.306713236378976  0.413972877237835  0.438105743478449 0.0100 1.0000
H2  H   0.290007248712287  0.417932756661098  0.533037095947424 0.0100 1.0000
H3  H   0.332909316192090  0.300274994386822  0.456221842823171 0.0100 1.0000
H4  H   0.275757910392253  0.309805601436921  0.487218820602932 0.0100 1.0000
H5  H   0.320543976395572  0.305984589073090  0.553473845631437 0.0100 1.0000
H6  H   0.469322035151335  0.422514305032382  0.437625243956917 0.0100 1.0000
H7  H   0.457118953675620  0.407743948051199  0.533064307398429 0.0100 1.0000
H8  H   0.405285523427342  0.567981252479541  0.556717772823421 0.0100 1.0000
H9  H   0.417416657071969  0.496253854955746  0.604722884430242 0.0100 1.0000
H10 H   0.348666235607331  0.514544296266141  0.475514228869247 0.0100 1.0000
H11 H   0.334478138001492  0.501622971140325  0.571429300138680 0.0100 1.0000
H12 H   0.387183590638792  0.425183327367136  0.405413919728397 0.0100 1.0000
H13 H   0.400054992392769  0.353460594144245  0.454728248659008 0.0100 1.0000
H14 H   0.749873761644460  0.663592493746801  0.477281673753046 0.0100 1.0000
H15 H   0.510114002952694  0.694246575081670  0.459161570396199 0.0100 1.0000
H16 H   0.530095198589839  0.463390661449919  0.506455550974348 0.0100 1.0000
H17 H   0.610624353842688  0.434452073729320  0.453160074689896 0.0100 1.0000
H18 H   0.589591451919709  0.381969031929981  0.574745364173197 0.0100 1.0000
H19 H   0.591210839645221  0.459510694231238  0.621461697960087 0.0100 1.0000
H20 H   0.673790842472754  0.397874644020860  0.536761462261522 0.0100 1.0000
H21 H   0.673453592734959  0.473856434601550  0.586070733207293 0.0100 1.0000
H22 H   0.678643616450801  0.545035681249226  0.489532565477237 0.0100 1.0000
H23 H   0.370512657308499  0.400919202774892  0.564480982168249 0.0100 1.0000
C1  C   0.444668624960007  0.432784310011286  0.482315391750514 0.0100 1.0000
C2  C   0.407372986539411  0.516457626631347  0.549837885537368 0.0100 1.0000
C3  C   0.360044012558576  0.492635115446405  0.527769870590014 0.0100 1.0000
C4  C   0.398391335124220  0.405281707855610  0.458852273136182 0.0100 1.0000
C5  C   0.314245861612549  0.395788561883000  0.494042864567652 0.0100 1.0000
C6  C   0.311455888616616  0.323999426357231  0.497974920216737 0.0100 1.0000
C7  C   0.513831139848680  0.643553930991855  0.469768049428335 0.0100 1.0000
C8  C   0.476452316299529  0.604088974522001  0.474943980213546 0.0100 1.0000
C9  C   0.480970570156003  0.538419641159900  0.488497206101599 0.0100 1.0000
C10 C   0.525255130523100  0.513602011814966  0.495157730749324 0.0100 1.0000
C11 C   0.564045851969827  0.553247514468238  0.488822620972831 0.0100 1.0000
C12 C   0.558357431009538  0.618845159113710  0.476520986399393 0.0100 1.0000
C13 C   0.597794467166823  0.663688134733686  0.469537037865411 0.0100 1.0000
C14 C   0.642720496676966  0.632339183458069  0.473106748780822 0.0100 1.0000
C15 C   0.645351591542697  0.568317839306528  0.486156208049638 0.0100 1.0000
C16 C   0.685888443166154  0.668545624895120  0.461432116896598 0.0100 1.0000
C17 C   0.616256973587702  0.461458227044976  0.504297445840052 0.0100 1.0000
C18 C   0.604346955473146  0.429433890896980  0.577005587556301 0.0100 1.0000
C19 C   0.653852360528351  0.438660613356014  0.555083802283141 0.0100 1.0000
N1  N   0.440749174356053  0.500617974546624  0.492318297355890 0.0100 1.0000
N2  N   0.361256569583062  0.421699996615694  0.514659425334387 0.0100 1.0000
N3  N   0.608590918977826  0.528955704942940  0.495320058239400 0.0100 1.0000
O1  O   0.723438457932747  0.637084713216229  0.489971574707315 0.0100 1.0000
O2  O   0.689259363766131  0.719156724369587  0.430028562897486 0.0100 1.0000
O3  O   0.591176320983812  0.720996431822552  0.462617807435680 0.0100 1.0000
F1  F   0.433259301439547  0.628207928966589  0.465524892436402 0.0100 1.0000
