data_RAJFIS_rPBE_D2star
_audit_creation_method         'generated by CrystalMaker 2.0.7'
_cell_length_a                  26.6914(0)
_cell_length_b                   7.1807(0)
_cell_length_c                  20.6546(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)


loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+x,-y,1/2+z'
'-x,+y,1/2-z'
'-x,-y,-z'
'1/2+x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
'1/2-x,1/2+y,+z'
'1/2-x,1/2-y,1/2+z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C       C1      0.9297    0.0182    0.0010
  C       C2      0.9828    0.0639    0.0046
  C       C3      0.9414    0.9197    0.8362
  C       C4      0.9915    0.8759    0.8318
  C       C5      0.0268    0.0126    0.8337
  C       C6      0.0129    0.1955    0.8405
  C       C7      0.9629    0.2395    0.8448
  C       C8      0.9272    0.1033    0.8424
  C       C9      0.0506    0.3451    0.8427
  C      C10      0.8569    0.8094    0.8377
  C      C11      0.8328    0.6256    0.8543
  C      C12      0.8462    0.5479    0.9193
  C      C13      0.8313    0.5662    0.0360
  C      C14      0.8365    0.8831    0.7757
  C      C15      0.8031    0.0283    0.7765
  C      C16      0.7824    0.0926    0.7200
  C      C17      0.7951    0.0118    0.6622
  C      C18      0.8287    0.8674    0.6611
  C      C19      0.8493    0.8028    0.7175
  Cl     Cl1      0.7943    0.0878    0.9683
  F       F1      0.0448    0.4564    0.8952
  F       F2      0.0977    0.2805    0.8443
  F       F3      0.0479    0.4606    0.7909
  H       H1      0.8675    0.1353    0.9996
  H       H2      0.9923    0.1991    0.0137
  H       H3      0.0017    0.7402    0.8266
  H       H4      0.0637    0.9781    0.8301
  H       H5      0.9521    0.3752    0.8494
  H       H6      0.8904    0.1395    0.8452
  H       H7      0.8501    0.9042    0.8741
  H       H8      0.7946    0.6405    0.8507
  H       H9      0.8431    0.5302    0.8195
  H      H10      0.8346    0.4120    0.9228
  H      H11      0.8840    0.5550    0.9278
  H      H12      0.8692    0.5576    0.0424
  H      H13      0.8153    0.4368    0.0369
  H      H14      0.8159    0.6497    0.0708
  H      H15      0.7938    0.0880    0.8199
  H      H16      0.7576    0.2009    0.7211
  H      H17      0.7798    0.0583    0.6198
  H      H18      0.8386    0.8082    0.6180
  H      H19      0.8744    0.6955    0.7165
  H      H20      0.8314    0.7776    0.9729
  H      H21      0.7851    0.6466    0.9657
  N       N1      0.8213    0.6485    0.9725
  O       O1      0.9132    0.8633    0.9925
  O       O2      0.9011    0.1681    0.0075
  O       O3      0.9095    0.7747    0.8342

