#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_florfenicol_m1_cat
_audit_creation_date '09:53:47 (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           26.056799999999999
_cell_length_b           17.907900000000001
_cell_length_c           19.909800000000001
_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   0.405412125079922  0.464012777629822  0.414623782768086 0.0100 1.0000
H2  H   0.412130940258174  0.449986489115942  0.568256894682961 0.0100 1.0000
H3  H   0.557581767916927  0.605986565106468  0.422366487445554 0.0100 1.0000
H4  H   0.464108248971233  0.578723916172120  0.432233969307470 0.0100 1.0000
H5  H   0.495864186007287  0.428061966400306  0.596681044544785 0.0100 1.0000
H6  H   0.589398471292501  0.455131258852267  0.585315776768521 0.0100 1.0000
H7  H   0.394074392547846  0.317882932448071  0.430083299324741 0.0100 1.0000
H8  H   0.429263633154838  0.331739470267251  0.506645707574108 0.0100 1.0000
H9  H   0.634896682476344  0.675494170667683  0.536378135315654 0.0100 1.0000
H10 H   0.698475191065378  0.638635168752669  0.548686562041042 0.0100 1.0000
H11 H   0.647319203204862  0.609080585999244  0.603212080066015 0.0100 1.0000
H12 H   0.396083318209264  0.583094691586829  0.551804149081061 0.0100 1.0000
H13 H   0.321650297044236  0.419421042530069  0.425408295026425 0.0100 1.0000
H14 H   0.329953152458835  0.485038510240025  0.486180519067250 0.0100 1.0000
H15 H   0.328527075399260  0.393872113964716  0.505455474340605 0.0100 1.0000
C1  C   0.398326930458179  0.434429016801162  0.462095733714856 0.0100 1.0000
C2  C   0.417855770760018  0.481974803724979  0.521202032425134 0.0100 1.0000
C3  C   0.543394347702315  0.567786471151103  0.460714734367107 0.0100 1.0000
C4  C   0.491277196809688  0.551609827615336  0.466070104688898 0.0100 1.0000
C5  C   0.474031255581433  0.501154303353172  0.514996576634783 0.0100 1.0000
C6  C   0.509244911985986  0.467079134688047  0.558361710029335 0.0100 1.0000
C7  C   0.561502324849883  0.482518444642508  0.552814692278404 0.0100 1.0000
C8  C   0.578060415722552  0.533018306532379  0.504108630047590 0.0100 1.0000
C9  C   0.420702235913178  0.355497070713035  0.456819151534471 0.0100 1.0000
C10 C   0.657243804036022  0.626757975030652  0.552169569993164 0.0100 1.0000
N1  N   0.340083942025029  0.431756527205509  0.469643007249893 0.0100 1.0000
O1  O   0.383907528760133  0.545460844028218  0.520436865514095 0.0100 1.0000
O2  O   0.672771171631755  0.485781565034553  0.520055154123626 0.0100 1.0000
O3  O   0.653802576883073  0.578564554519945  0.427075233639808 0.0100 1.0000
F1  F   0.465828338588356  0.359233202525643  0.420485474731217 0.0100 1.0000
S1  S   0.646038595709096  0.551246499819215  0.494996539821657 0.0100 1.0000
