data_Wien2k_Data
_cell_length_a   17.037393
_cell_length_b    9.183896
_cell_length_c   26.210290
_cell_angle_alpha   90.000000
_cell_angle_beta    95.077000
_cell_angle_gamma   90.000000
_cell_measurement_temperature 0.0
_diffrn_ambient_temperature 0.0
_symmetry_space_group_name_H-M         'P121/c1'
_symmetry_space_group_number    0

_refine_date  '27- 5-2017'
_refine_method 'generated from Wien2k code' 
_refine_special_details 
;
Structure converted from Wien2k struct file, Version 9.1
File Name /data/reshak/WORK2K/Selmane/QD/QD3/3/EVGGA/3/3.struct                           
Title 'blebleble'
;

loop_
_symmetry_equiv_pos_as_xyz
   +x,+y,+z
   -x,-y,-z
   -x,+y+1/2,-z+1/2
   +x,-y+1/2,+z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cd001  Cd  0.69387890  0.82050041  0.58778547  0.05000000
Cd002  Cd  0.71898372  0.16947582  0.65883747  0.05000000
Cd003  Cd  0.79026121  0.49757789  0.61975278  0.05000000
N0004  N   0.58677103  0.79481746  0.52600537  0.05000000
O0005  O   0.59587603  0.87761735  0.63287447  0.05000000
O0006  O   0.61491893  0.08733112  0.68598073  0.05000000
O0007  O   0.72913724  0.69562185  0.66496373  0.05000000
O0008  O   0.76632630  0.93409787  0.65832027  0.05000000
O0009  O   0.68294178  0.09006603  0.57288587  0.05000000
O0010  O   0.78991938  0.23624167  0.59452885  0.05000000
O0011  O   0.80183691  0.26974989  0.71750625  0.05000000
O0012  O   0.88640620  0.41044841  0.67014740  0.05000000
O0013  O   0.67423527  0.41618114  0.65136670  0.05000000
O0014  O   0.66836765  0.54070265  0.57497681  0.05000000
O0015  O   0.84938511  0.59694607  0.55742218  0.05000000
O0016  O   0.79953373  0.83813247  0.54829537  0.05000000
C0017  C   0.55555949  0.83639108  0.48416695  0.05000000
C0018  C   0.51155136  0.87966752  0.43626190  0.05000000
H0019  H   0.52107534  0.99831863  0.42872505  0.05000000
H0020  H   0.44700087  0.86130653  0.43969153  0.05000000
H0021  H   0.53172085  0.81183596  0.40422280  0.05000000
C0022  C   0.57626844  0.97104228  0.66750349  0.05000000
C0023  C   0.49829107  0.94649122  0.68899577  0.05000000
C0024  C   0.46358792  0.05998086  0.71597638  0.05000000
H0025  H   0.49647991  0.16398476  0.72247734  0.05000000
C0026  C   0.38944524  0.03997651  0.73466564  0.05000000
H0027  H   0.36211974  0.12862486  0.75622999  0.05000000
C0028  C   0.35018010  0.90521119  0.72751923  0.05000000
H0029  H   0.29209121  0.88855715  0.74305905  0.05000000
C0030  C   0.38555002  0.79074545  0.70183968  0.05000000
H0031  H   0.35567857  0.68291595  0.69715684  0.05000000
C0032  C   0.45877609  0.81154805  0.68172755  0.05000000
H0033  H   0.48686771  0.72290318  0.66070588  0.05000000
C0034  C   0.75881634  0.81628835  0.68618037  0.05000000
C0035  C   0.78248959  0.81179078  0.74234364  0.05000000
C0036  C   0.77557057  0.93515657  0.77390020  0.05000000
H0037  H   0.75566583  0.04106904  0.75654587  0.05000000
C0038  C   0.79277525  0.92267192  0.82729540  0.05000000
H0039  H   0.78564177  0.01939267  0.85228146  0.05000000
C0040  C   0.81842010  0.78887085  0.84936666  0.05000000
H0041  H   0.83205881  0.77950144  0.89171339  0.05000000
C0042  C   0.82848089  0.66721200  0.81771278  0.05000000
H0043  H   0.85133528  0.56270009  0.83481475  0.05000000
C0044  C   0.80930783  0.67832871  0.76454945  0.05000000
H0045  H   0.81625757  0.58329156  0.73891240  0.05000000
C0046  C   0.74201505  0.16989521  0.55925008  0.05000000
C0047  C   0.75467436  0.18580691  0.50392103  0.05000000
C0048  C   0.81282709  0.28148960  0.48789813  0.05000000
H0049  H   0.84757162  0.34996781  0.51676249  0.05000000
C0050  C   0.82617684  0.28870597  0.43563117  0.05000000
H0051  H   0.87242001  0.36334308  0.42306606  0.05000000
C0052  C   0.78237597  0.20004508  0.39947633  0.05000000
H0053  H   0.79467507  0.20319701  0.35833166  0.05000000
C0054  C   0.72395966  0.10522989  0.41530366  0.05000000
H0055  H   0.68979619  0.03522869  0.38655568  0.05000000
C0056  C   0.70997566  0.09897049  0.46735727  0.05000000
H0057  H   0.66538443  0.02300430  0.48112364  0.05000000
C0058  C   0.86848258  0.33766672  0.71111096  0.05000000
C0059  C   0.92977772  0.33656245  0.75607532  0.05000000
C0060  C   0.92621644  0.23401970  0.79618669  0.05000000
H0061  H   0.87901104  0.14947867  0.79330544  0.05000000
C0062  C   0.98404783  0.23564434  0.83815795  0.05000000
H0063  H   0.98305068  0.15124576  0.86871663  0.05000000
C0064  C   0.04408100  0.34209933  0.84105869  0.05000000
H0065  H   0.08975711  0.34475493  0.87436018  0.05000000
C0066  C   0.04637562  0.44674520  0.80181506  0.05000000
H0067  H   0.09359104  0.53114914  0.80447689  0.05000000
C0068  C   0.99020300  0.44270034  0.75909660  0.05000000
H0069  H   0.99103925  0.52396614  0.72766934  0.05000000
C0070  C   0.63287780  0.47798394  0.61209859  0.05000000
C0071  C   0.54496222  0.47725799  0.60999048  0.05000000
C0072  C   0.50623382  0.41879224  0.65103910  0.05000000
H0073  H   0.54244191  0.37575268  0.68516346  0.05000000
C0074  C   0.42314032  0.41487396  0.64763163  0.05000000
H0075  H   0.39209009  0.36725626  0.67941706  0.05000000
C0076  C   0.37898502  0.46962766  0.60356296  0.05000000
H0077  H   0.31337258  0.46393243  0.60059466  0.05000000
C0078  C   0.41746776  0.53008336  0.56303323  0.05000000
H0079  H   0.38227395  0.57151479  0.52810298  0.05000000
C0080  C   0.50040052  0.53327464  0.56618591  0.05000000
H0081  H   0.53206457  0.57857805  0.53449932  0.05000000
C0082  C   0.84410411  0.72767157  0.53629170  0.05000000
C0083  C   0.89737950  0.75665513  0.49451961  0.05000000
C0084  C   0.90373098  0.89946253  0.47493308  0.05000000
H0085  H   0.86738341  0.98772971  0.49000214  0.05000000
C0086  C   0.95631911  0.92904424  0.43768452  0.05000000
H0087  H   0.96159790  0.04233676  0.42311031  0.05000000
C0088  C   0.00226198  0.81620758  0.41917726  0.05000000
H0089  H   0.04433882  0.83877294  0.38988905  0.05000000
C0090  C   0.99486691  0.67289108  0.43767498  0.05000000
H0091  H   0.03070134  0.58349268  0.42250612  0.05000000
C0092  C   0.94308828  0.64327444  0.47542164  0.05000000
H0093  H   0.93708283  0.53105333  0.49069402  0.05000000
#End data_Wien2k_Data

