
#######################################################################
#
#                 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_6_IT20_cycle1_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A 21 2 2'
_symmetry_Int_Tables_number      20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 1/2-x,-y,z
4 -x,y,-z
5 x,1/2+y,1/2+z
6 1/2+x,1/2-y,1/2-z
7 1/2-x,1/2-y,1/2+z
8 -x,1/2+y,1/2-z
_cell_length_a                   15.8684
_cell_length_b                   15.7642
_cell_length_c                   12.0704
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3019.44
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.623954613  -0.072714884  -0.038776492
C        0.688010475  -0.133127132  -0.036122302
C        0.737138919  -0.142093402   0.058873061
C        0.722708049  -0.091084246   0.151373835
C        0.657333665  -0.031092077   0.149638280
C        0.608947423  -0.022271783   0.053945556
C        0.647714484   0.025203943   0.252333387
C        0.656456206  -0.031527910   0.354671002
C        0.722404759  -0.090852274   0.354388302
C        0.777638583  -0.096501507   0.253020046
C        0.735819064  -0.141723634   0.447222783
C        0.684642349  -0.133645774   0.540637334
C        0.619274309  -0.074700840   0.541236817
C        0.605601150  -0.024085890   0.448208482
C        0.558130865   0.064073430   0.253457985
O        0.495745740   0.019404665   0.242334866
O        0.556605434   0.148068187   0.269902363
C        0.475971855   0.198049830   0.268092203
C        0.416323927   0.167312735   0.358422253
C        0.437472080   0.192349653   0.152788540
C        0.505795175   0.287680280   0.292735971
H        0.585270220  -0.064306660  -0.112462762
H        0.700188043  -0.172786492  -0.108361179
H        0.788391695  -0.188214656   0.060639410
H        0.558354941   0.024262004   0.050891995
H        0.810158309  -0.157650501   0.253414463
H        0.787625046  -0.187179210   0.446845558
H        0.696384527  -0.172998093   0.613315331
H        0.578898065  -0.067231731   0.613662624
H        0.554559713   0.022023898   0.449470059
H        0.363951743   0.212697475   0.364455477
H        0.448469134   0.166711301   0.439058098
H        0.391187677   0.104066712   0.341142482
H        0.414923048   0.128154514   0.134477338
H        0.483964656   0.211718624   0.090267191
H        0.384235773   0.236778901   0.147875817
H        0.550606174   0.309637234   0.229595650
H        0.536005793   0.290906705   0.374383012
H        0.451677768   0.331049618   0.292828186

#END
