
#######################################################################
#
#                 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_1_IT41_cycle1_opt_80Ry
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2+x,-y,1/2+z
8 1/2-x,y,1/2+z
_cell_length_a                   15.8681
_cell_length_b                   15.7577
_cell_length_c                   12.0773
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3019.87
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C        0.374107864   0.573063700   0.761603270
C        0.438711434   0.632907505   0.759312836
C        0.488027053   0.641692894   0.664508595
C        0.473279106   0.591062827   0.571852782
C        0.407454434   0.531572560   0.573318577
C        0.358814389   0.522952801   0.668705128
C        0.397566602   0.475293694   0.470726257
C        0.406651550   0.531950328   0.368418178
C        0.472970192   0.590908220   0.368961222
C        0.528159308   0.596323637   0.470247751
C        0.486976427   0.641861601   0.276398391
C        0.435839871   0.634374788   0.183007389
C        0.369977840   0.575945380   0.182175273
C        0.355812488   0.525052768   0.274815329
C        0.307807072   0.436731993   0.470912531
O        0.245535319   0.482031473   0.478337157
O        0.305991109   0.352055932   0.461598446
C        0.224970013   0.302557399   0.466304998
C        0.164727820   0.331230630   0.375455652
C        0.187447627   0.311703869   0.581744075
C        0.253984297   0.212029513   0.445392301
H        0.335485358   0.564689731   0.835372178
H        0.451262000   0.672315449   0.831611176
H        0.539535936   0.687522852   0.662865202
H        0.308118709   0.476484732   0.671552426
H        0.560850164   0.657410738   0.469979763
H        0.539140778   0.686933096   0.277182116
H        0.448033988   0.673777745   0.110544316
H        0.329671319   0.568839381   0.109786252
H        0.304225174   0.479501049   0.273153888
H        0.113568897   0.284385591   0.369654684
H        0.197327503   0.332182818   0.295197635
H        0.137987161   0.393966703   0.391940736
H        0.166870867   0.376969859   0.597783787
H        0.233785596   0.292062952   0.644336327
H        0.132853189   0.269112250   0.588948633
H        0.299574144   0.191676348   0.508421056
H        0.282709996   0.206096449   0.363076836
H        0.199503134   0.169181911   0.449216619


#END
