
#######################################################################
#
#                 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_ssrd_33_PBCA_cycle2_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
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
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   15.8659
_cell_length_b                   12.0652
_cell_length_c                   15.7567
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3016.23
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.374486617   0.291964408   0.425410179
C        0.438913649   0.288720350   0.365406660
C        0.488251122   0.193646929   0.357233788
C        0.473555554   0.101514736   0.408585907
C        0.407898104   0.103961861   0.468289331
C        0.359409205   0.199662493   0.476395533
C        0.397667306   0.001699383   0.525001464
C        0.405925314  -0.101128474   0.468639639
C        0.471887127  -0.101637800   0.409290627
C        0.527835719  -0.000912447   0.403537574
C        0.485168479  -0.194957643   0.358826379
C        0.433842361  -0.288108995   0.367315363
C        0.368584511  -0.288033417   0.426426459
C        0.355008992  -0.194596545   0.476637393
C        0.307927321   0.002616454   0.563627121
O        0.245708885   0.008578439   0.518129222
O        0.306069904  -0.004570929   0.648383393
C        0.225074756   0.000139858   0.697750964
C        0.254549572  -0.017506071   0.788530549
C        0.165860985  -0.092769790   0.670642199
C        0.186209491   0.114570267   0.686686436
H        0.335722145   0.365839130   0.433282431
H        0.451429434   0.360623397   0.325426329
H        0.539806292   0.191535294   0.311455558
H        0.308872910   0.203134220   0.523004791
H        0.560535958  -0.001770491   0.342475256
H        0.537049213  -0.195268280   0.313392306
H        0.445151271  -0.361069684   0.328116342
H        0.328120116  -0.360193026   0.434194176
H        0.303781077  -0.195499558   0.522616765
H        0.200237264  -0.013756932   0.831586744
H        0.299444491   0.047090172   0.807594126
H        0.284400658  -0.099013607   0.795658316
H        0.199218500  -0.172543457   0.671100640
H        0.139127733  -0.078736169   0.607555254
H        0.114648146  -0.098118747   0.717453836
H        0.165071846   0.128427299   0.621325702
H        0.231870409   0.178793956   0.704821936
H        0.131935946   0.121865335   0.729649240


#END
