
#######################################################################
#
#                 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_31_IT29_cycle1_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c a'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 x,-y,1/2+z
4 1/2+x,y,1/2-z
_cell_length_a                   15.8682
_cell_length_b                   12.0777
_cell_length_c                   15.7573
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3019.91
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.536132316   0.535863765   0.424129476
C        0.597280412   0.531020356   0.360786309
C        0.642927452   0.433643533   0.348993493
C        0.628032062   0.341529922   0.400218008
C        0.566421330   0.346369218   0.463754768
C        0.520935893   0.443770530   0.475108402
C        0.558503596   0.245184093   0.521328454
C        0.561841972   0.140516562   0.466769309
C        0.622385357   0.137433834   0.402225724
C        0.677979256   0.236862883   0.390483027
C        0.633337343   0.041552539   0.354237357
C        0.583931674  -0.051543357   0.369847098
C        0.523923693  -0.049025218   0.434431146
C        0.513476334   0.046567352   0.482771411
C        0.744273925   0.523285310   0.616718128
C        0.805211505   0.520640308   0.553377111
C        0.812807413   0.427964324   0.500891230
C        0.760315433   0.336078679   0.510701003
C        0.697552537   0.340520993   0.574292837
C        0.690539994   0.432999470   0.626606779
C        0.638134604   0.244017869   0.586049809
C        0.690299760   0.140217319   0.580429839
C        0.752042240   0.132669230   0.516574485
C        0.760302549   0.231509182   0.455150436
C        0.802387124   0.038181554   0.513670451
C        0.792954007  -0.046829156   0.572974244
C        0.731549706  -0.038835058   0.635658210
C        0.680231392   0.054746327   0.638884296
C        0.833020452   0.207786863   0.392058351
C        0.471233964   0.249890318   0.564760839
O        0.824803263   0.134513093   0.339028656
O        0.901844351   0.271284115   0.398535035
O        0.407107450   0.247931312   0.521823245
O        0.472899340   0.256893280   0.649527931
C        0.968364345   0.267458687   0.330032653
C        0.929338483   0.296879162   0.244526261
C        1.029229135   0.357680612   0.357455219
C        1.011772995   0.155153186   0.329147600
C        0.392171674   0.259734421   0.699908009
C        0.345617496   0.150643976   0.688125809
C        0.339766260   0.360193570   0.674502261
C        0.423234302   0.272325437   0.790617347
H        0.499602637   0.611031712   0.434281349
H        0.609725820   0.603022386   0.320986018
H        0.691777443   0.429399178   0.300309868
H        0.473063539   0.449079395   0.524381994
H        0.704170047   0.234781087   0.326274594
H        0.683029987   0.039707927   0.306619993
H        0.593004440  -0.126428555   0.332252417
H        0.484892379  -0.121271909   0.447607750
H        0.467338671   0.047184925   0.533837711
H        0.737981584   0.595726855   0.657527050
H        0.846972015   0.591129892   0.543939560
H        0.860577304   0.427734586   0.451676737
H        0.641049911   0.434318073   0.674675429
H        0.610487190   0.249270496   0.649573040
H        0.849479255   0.028836244   0.464178629
H        0.834041117  -0.118873608   0.569011390
H        0.724123475  -0.104563769   0.682460719
H        0.631384593   0.062039730   0.687320857
H        0.887588721   0.231508636   0.221153407
H        0.980467706   0.308229957   0.198314813
H        0.894604151   0.375439976   0.248744750
H        0.997663492   0.438517457   0.359964616
H        1.080024639   0.363226322   0.310398376
H        1.056858857   0.340039696   0.419789754
H        0.968568453   0.089652636   0.308897528
H        1.037883405   0.135134657   0.391806296
H        1.064008322   0.158529301   0.283467499
H        0.292927350   0.147384798   0.733296261
H        0.387036553   0.080267611   0.702545033
H        0.320717789   0.141851971   0.623682702
H        0.312663086   0.351679929   0.611024383
H        0.378426505   0.435687283   0.677187449
H        0.288625053   0.369776264   0.720950027
H        0.459134903   0.349353037   0.797901879
H        0.462658355   0.201630164   0.808973840
H        0.368686865   0.275807740   0.833471840

#END
