
#######################################################################
#
#                 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_70_IT19_cycle1_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   15.8688
_cell_length_b                   12.0662
_cell_length_c                   15.7659
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3018.79
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C       -0.121785021   0.205269838   0.074708693
C       -0.055508726   0.207849226   0.132617401
C       -0.006620466   0.303317238   0.140462669
C       -0.023397569   0.396266017   0.090810998
C       -0.090465966   0.394249961   0.032805873
C       -0.138767856   0.298361380   0.025154829
C       -0.102329739   0.497219697  -0.022736417
C       -0.093520653   0.599299118   0.034317284
C       -0.026519331   0.599149167   0.092401936
C        0.030129457   0.499152609   0.096125415
C       -0.012082782   0.691720362   0.143253553
C       -0.063216943   0.785167984   0.136347571
C       -0.129357637   0.786031769   0.078279376
C       -0.144124573   0.693256979   0.027703858
C        0.066237866   0.214879397  -0.136011855
C        0.132653367   0.214763890  -0.078257663
C        0.146640901   0.307575131  -0.027469220
C        0.095050023   0.400601251  -0.033613268
C        0.027929489   0.400183395  -0.091553549
C        0.014211095   0.307597798  -0.142581307
C       -0.028865575   0.500045119  -0.095278982
C        0.024479111   0.603059539  -0.089967248
C        0.091255144   0.605721305  -0.031630608
C        0.103543781   0.502528739   0.023617673
C        0.138104295   0.702762200  -0.022985503
C        0.120184573   0.795922287  -0.072110388
C        0.054620166   0.792366089  -0.130836643
C        0.007023609   0.695959767  -0.139494194
C        0.193717911   0.503345612   0.061210579
C       -0.192471372   0.494871157  -0.060375546
O        0.255400978   0.514425215   0.015574836
O        0.196557269   0.489020329   0.145439281
O       -0.254438287   0.494417604  -0.014310242
O       -0.194825961   0.492681631  -0.145271803
C        0.278031240   0.492674641   0.194190271
C        0.250061931   0.465720180   0.284091439
C        0.339124886   0.404958417   0.161705475
C        0.313926332   0.609489838   0.188524028
C       -0.276377498   0.489063879  -0.193793383
C       -0.322702242   0.381745162  -0.173520524
C       -0.246757052   0.490695909  -0.285513416
C       -0.328604889   0.591734604  -0.173706147
H       -0.160262698   0.131080703   0.067183021
H       -0.041047858   0.135232280   0.171084032
H        0.046376321   0.305395518   0.184431735
H       -0.190358056   0.295262410  -0.020276345
H        0.063700634   0.499200688   0.156693971
H        0.040818297   0.691038681   0.187400192
H       -0.050843924   0.857584952   0.175771449
H       -0.169523685   0.858568157   0.071416400
H       -0.195980149   0.695076290  -0.017466370
H        0.054351219   0.142422769  -0.175545035
H        0.173485367   0.142720823  -0.071702062
H        0.198414374   0.306392183   0.017836549
H       -0.038703116   0.307753238  -0.186714025
H       -0.062455459   0.499826721  -0.155828981
H        0.189342562   0.706694177   0.022785820
H        0.157514664   0.870897812  -0.063738981
H        0.039644028   0.864964584  -0.169144127
H       -0.045656236   0.693121180  -0.183847383
H        0.203900691   0.526577417   0.306997637
H        0.304723642   0.467727026   0.326762477
H        0.222087903   0.382605747   0.287164584
H        0.307915183   0.323767697   0.158453825
H        0.391085513   0.398073217   0.207508425
H        0.364583658   0.425531443   0.099173896
H        0.266768627   0.669975646   0.210040174
H        0.334034168   0.629526993   0.123776668
H        0.368436946   0.615752522   0.231265537
H       -0.376249170   0.373987164  -0.217327647
H       -0.346060400   0.380276123  -0.108149375
H       -0.281180939   0.310165421  -0.184198685
H       -0.206392711   0.418986842  -0.299170021
H       -0.211751818   0.567171830  -0.299072972
H       -0.301412606   0.487285923  -0.328126939
H       -0.290365965   0.666714317  -0.182896152
H       -0.353186803   0.590265384  -0.108828471
H       -0.381529826   0.595515159  -0.218605028


#END
