
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_x_reflex_castep_reflex_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 -x,1/2+y,1/2-z
4 1/2+x,-y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 x,1/2-y,1/2+z
8 1/2-x,y,1/2+z
_cell_length_a                   15.8708
_cell_length_b                   12.0647
_cell_length_c                   15.7589
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3017.46
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C       -0.121722650   0.292052449   0.421546161
C       -0.055797717   0.287687530   0.363273415
C       -0.007337836   0.191723912   0.356295149
C       -0.024243344   0.100028574   0.407414135
C       -0.091196555   0.103714925   0.465576565
C       -0.139137770   0.200114042   0.472211325
C       -0.102857270   0.002463857   0.522998808
C       -0.093546216  -0.101665549   0.468124546
C       -0.026526440  -0.103170546   0.410012814
C        0.029622239  -0.002733981   0.404194170
C       -0.011771012  -0.197575082   0.361179339
C       -0.062699003  -0.291019582   0.370094548
C       -0.128946317  -0.290142828   0.428104318
C       -0.143933888  -0.195611146   0.476762764
C       -0.193221967   0.004891537   0.559952358
O       -0.254762738   0.003839791   0.513333527
O       -0.196416860   0.008003084   0.644810843
C       -0.278352095   0.006932528   0.692652095
C       -0.324612198  -0.101279055   0.675131765
C       -0.330910967   0.108069604   0.669322293
C       -0.249408060   0.012825363   0.784514362
H       -0.159496385   0.366880118   0.428708956
H       -0.041287106   0.359444184   0.323834615
H        0.045272720   0.188527573   0.311795328
H       -0.190466909   0.205005223   0.517917568
H        0.063405567  -0.004748150   0.343742873
H        0.041118754  -0.198493632   0.316988259
H       -0.049904533  -0.364984756   0.332477531
H       -0.168777735  -0.362907481   0.436448385
H       -0.195535993  -0.196192118   0.522297101
H       -0.378701325  -0.107082894   0.718469899
H       -0.283196199  -0.172134943   0.688381243
H       -0.347349009  -0.105975130   0.609616294
H       -0.354599467   0.103633516   0.604190049
H       -0.293794495   0.184194290   0.677264957
H       -0.384529304   0.112980871   0.713303820
H       -0.213460877   0.089067378   0.796020854
H       -0.210075648  -0.059028654   0.800630958
H       -0.304237292   0.012855755   0.826989024

#END
