
#######################################################################
#
#                 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_p21cn_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 x,1/2-y,1/2+z
4 1/2+x,1/2+y,1/2-z
_cell_length_a                   15.8665
_cell_length_b                   12.0693
_cell_length_c                   15.7627
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3018.52
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.524743800   0.193889867   0.820788985
C        0.589672976   0.194390582   0.880299290
C        0.639818405   0.288458385   0.889467592
C        0.625576663   0.382055051   0.839756495
C        0.559287120   0.382571052   0.780802661
C        0.509912285   0.287918679   0.771630971
C        0.550018696   0.486476738   0.725909541
C        0.560287074   0.587524906   0.783848835
C        0.626743663   0.584851768   0.842564639
C        0.681168289   0.482832953   0.846416438
C        0.642720935   0.676819468   0.893554532
C        0.593334643   0.771918312   0.886488941
C        0.527345718   0.774986228   0.828239746
C        0.511281490   0.682889617   0.777327241
C        0.714976700   0.200218867   0.612033341
C        0.779467856   0.196137484   0.671928864
C        0.794487278   0.287408063   0.723979358
C        0.745794206   0.383067866   0.717302662
C        0.679597009   0.385856168   0.658212436
C        0.665200156   0.295047489   0.605582850
C        0.624332854   0.487279155   0.654288980
C        0.679445564   0.588425620   0.660521058
C        0.745922360   0.587959092   0.719256436
C        0.755584499   0.484495323   0.774824856
C        0.796048321   0.682069470   0.727450263
C        0.781168581   0.775966433   0.678082363
C        0.715148467   0.776036307   0.619851139
C        0.664586602   0.682255632   0.611198430
C        0.845068657   0.486260790   0.814289520
C        0.460298776   0.489226588   0.687135717
O        0.907979681   0.471820427   0.770954858
O        0.845673846   0.507840626   0.897715196
O        0.397763305   0.481476023   0.732001488
O        0.458839933   0.501838324   0.602711950
C        0.925209956   0.504159631   0.949481911
C        0.894920466   0.537256308   1.037417402
C        0.958087486   0.385610902   0.949125730
C        0.989587603   0.587263744   0.916428825
C        0.377895518   0.499662926   0.553105665
C        0.407358967   0.522810274   0.463039291
C        0.318270122   0.590483455   0.583290841
C        0.339740951   0.384258607   0.560398339
H        0.485547846   0.120671815   0.811849633
H        0.602085377   0.121234789   0.918924144
H        0.691759241   0.288950022   0.934759431
H        0.458924172   0.286775842   0.725480049
H        0.713930640   0.481011963   0.907426488
H        0.695587628   0.674158167   0.937713506
H        0.606972965   0.843837834   0.925987001
H        0.488352653   0.848653639   0.821296797
H        0.459943171   0.686498281   0.731564851
H        0.702584530   0.129360622   0.570959028
H        0.818391022   0.122313710   0.679025975
H        0.845182672   0.283341804   0.770284600
H        0.613508146   0.298422292   0.560059628
H        0.591472122   0.488278611   0.593318968
H        0.847351706   0.683252114   0.773338114
H        0.821049939   0.848620153   0.686002764
H        0.702483140   0.849379899   0.581574698
H        0.611768237   0.682134365   0.566939882
H        0.869404600   0.621807073   1.037244010
H        0.947963095   0.534354224   1.082091207
H        0.846258714   0.479851280   1.060212780
H        0.908671871   0.328756148   0.971338054
H        1.011301075   0.379266650   0.993467929
H        0.979286176   0.360976980   0.885653525
H        0.960721760   0.669503507   0.909239210
H        1.016777516   0.562004151   0.855653949
H        1.039978273   0.594408483   0.963969464
H        0.353087948   0.521229751   0.419847033
H        0.452485083   0.459578494   0.441992508
H        0.436872346   0.604900990   0.458733263
H        0.351234001   0.670510411   0.585613860
H        0.291441860   0.572606240   0.645744303
H        0.267123968   0.597949225   0.536599706
H        0.318350926   0.367003403   0.625199096
H        0.386072739   0.321556032   0.540793826
H        0.285745710   0.378414299   0.516977016


#END
