#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_florfenicol_cat
_audit_creation_date '12:45:38 (GMT+1.0) 6th 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           28.357600000000001
_cell_length_b           22.786899999999999
_cell_length_c           27.214500000000001
_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   0.569501706282459  0.537554068960679  0.508650093626005 0.0100 1.0000
H2   H   0.512941422820418  0.438814134194497  0.557920196764665 0.0100 1.0000
H3   H   0.458599599342418  0.539172266791006  0.381662188743760 0.0100 1.0000
H4   H   0.527467828014553  0.503136120874764  0.429892312146424 0.0100 1.0000
H5   H   0.434587417859612  0.461599613934290  0.550784153252383 0.0100 1.0000
H6   H   0.366011633417211  0.498220486758937  0.502045353877402 0.0100 1.0000
H7   H   0.557392552367949  0.574281529003835  0.602575278188576 0.0100 1.0000
H8   H   0.504949792367606  0.530913773098686  0.597080973685106 0.0100 1.0000
H9   H   0.367538970179614  0.469122485613631  0.346249435572610 0.0100 1.0000
H10  H   0.308842909554340  0.498942212410919  0.349469056986564 0.0100 1.0000
H11  H   0.328892181392830  0.449523195989305  0.396633802515354 0.0100 1.0000
H12  H   0.539916076251266  0.389563451842618  0.484561679871162 0.0100 1.0000
H13  H   0.601913839667013  0.439950752951081  0.561542628604794 0.0100 1.0000
H14  H   0.705824660019721  0.471442166593104  0.558479202080784 0.0100 1.0000
H15  H   0.671700557758478  0.581687608059720  0.589321525217194 0.0100 1.0000
C1   C   0.639572517662325  0.511177951841982  0.575914582685447 0.0100 1.0000
C2   C   0.558179872406050  0.511830636842656  0.540822469815616 0.0100 1.0000
C3   C   0.526761500796602  0.460231662046360  0.524313578430291 0.0100 1.0000
C4   C   0.453823396309296  0.521278903737422  0.418456745549911 0.0100 1.0000
C5   C   0.492194951668415  0.501767267864724  0.445865853781480 0.0100 1.0000
C6   C   0.485434934123548  0.480363072538367  0.493670423244858 0.0100 1.0000
C7   C   0.439990571369404  0.478456948911126  0.513659693024160 0.0100 1.0000
C8   C   0.401434990595016  0.498229027579190  0.486535817227920 0.0100 1.0000
C9   C   0.408747127565931  0.519339656186562  0.439074271398525 0.0100 1.0000
C10  C   0.532755395441447  0.553931836359739  0.576493545011694 0.0100 1.0000
C11  C   0.339393186079114  0.484008277878588  0.370823663839640 0.0100 1.0000
C12  C   0.683076398924432  0.476048852437767  0.590993744873849 0.0100 1.0000
N1   N   0.600959174231054  0.485017271804109  0.562693752849234 0.0100 1.0000
O1   O   0.642308232293402  0.568352916308167  0.573275647155632 0.0100 1.0000
O2   O   0.558270944038766  0.420967366430361  0.499364069074542 0.0100 1.0000
O3   O   0.322774392098717  0.562584702962263  0.439704985960685 0.0100 1.0000
O4   O   0.377500783446260  0.589525665369011  0.369583251988369 0.0100 1.0000
F1   F   0.511938487633989  0.598153224031089  0.549047975635180 0.0100 1.0000
S1   S   0.359138180565140  0.546991016449040  0.404443074663943 0.0100 1.0000
Cl1  Cl  0.715877061393497  0.517574511176477  0.634898960368335 0.0100 1.0000
Cl2  Cl  0.668895229793941  0.404768524618590  0.611439730724033 0.0100 1.0000
