
#######################################################################
#
#                 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_cell_2_44_IT27_cycle1_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c 2'
_symmetry_Int_Tables_number      27
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,1/2+z
4 -x,y,1/2+z
_cell_length_a                   15.8695
_cell_length_b                   12.0797
_cell_length_c                   15.7608
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3021.33
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.378329884  -0.038464919   0.870251643
C        0.316934179  -0.034678295   0.807120182
C        0.270328108   0.061740055   0.794865367
C        0.284474620   0.154572389   0.845434937
C        0.346642991   0.151169232   0.908449473
C        0.392969116   0.054499104   0.920441813
C        0.354731194   0.253666514   0.964519152
C        0.350822052   0.356964887   0.908450436
C        0.289627434   0.358530243   0.844478080
C        0.234110010   0.258893712   0.834879384
C        0.278033222   0.453169299   0.795257947
C        0.327733931   0.546409587   0.808931478
C        0.388628109   0.545543734   0.872561218
C        0.399370313   0.451216641   0.922257821
C        0.171326071  -0.023727545   1.063243809
C        0.108533392  -0.020724484   1.001912839
C        0.099562287   0.071612760   0.949318337
C        0.152593818   0.163174042   0.957188551
C        0.216520406   0.159261302   1.019707034
C        0.225149636   0.066725216   1.071796477
C        0.275801721   0.256218937   1.030009002
C        0.223778324   0.360176852   1.024100051
C        0.161112079   0.366713571   0.961162447
C        0.152285831   0.266919741   0.900646392
C        0.109635421   0.460352464   0.959250215
C        0.119880657   0.545708797   1.017953290
C        0.182862802   0.539518738   1.079046074
C        0.234616634   0.446412925   1.081804206
C        0.080595874   0.290641204   0.836470800
C        0.442146392   0.248739997   1.007624883
O        0.085358372   0.371848403   0.790264867
O        0.018087095   0.216504047   0.832426927
O        0.506317369   0.253694526   0.964873615
O        0.440501771   0.236237943   1.091962781
C       -0.048026689   0.224584901   0.763677483
C       -0.006478171   0.220163472   0.676420230
C       -0.100246299   0.120932970   0.778523008
C       -0.101148929   0.328216387   0.776326488
C        0.520721147   0.235707252   1.143355755
C        0.561239113   0.349536489   1.136946971
C        0.579252346   0.142952294   1.114580834
C        0.489229074   0.213562963   1.232731002
H        0.415016435  -0.113356912   0.880974035
H        0.305048634  -0.107118515   0.767703242
H        0.221297692   0.064734578   0.746370663
H        0.441127697   0.050524519   0.969575340
H        0.207144870   0.258905582   0.770925401
H        0.227740304   0.454143179   0.748386225
H        0.318139061   0.620351492   0.770458480
H        0.427667924   0.617959867   0.884354642
H        0.446401310   0.451562299   0.972469128
H        0.178752593  -0.096112040   1.103862163
H        0.065507737  -0.090234381   0.994310319
H        0.050621201   0.071469149   0.901369015
H        0.275608211   0.065194439   1.118821944
H        0.303963018   0.251868537   1.093310000
H        0.061388248   0.468773425   0.910923572
H        0.077706810   0.616871779   1.015670389
H        0.190930415   0.605974155   1.125066905
H        0.284123169   0.440080362   1.129578634
H        0.028681629   0.296021402   0.662576384
H       -0.056303127   0.210034206   0.628551858
H        0.035650169   0.148134532   0.671802187
H       -0.061308475   0.046098732   0.772576594
H       -0.149808299   0.117069429   0.730046127
H       -0.129712594   0.121486327   0.841456458
H       -0.064718211   0.404077245   0.766623420
H       -0.129347279   0.329434101   0.839967000
H       -0.152476327   0.326967193   0.729466051
H        0.614434305   0.353467856   1.181454945
H        0.515770938   0.413453431   1.155938562
H        0.584221377   0.366360011   1.072642149
H        0.607637636   0.159653875   1.052650315
H        0.545048215   0.063938627   1.112022051
H        0.629192327   0.134001487   1.162415210
H        0.458472237   0.132395646   1.236449246
H        0.444793878   0.277907072   1.253178089
H        0.542830638   0.213759166   1.276759957

#END