data_PPFII
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'P 32'
_symmetry_Int_Tables_number 145
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,2/3+z
3 -x+y,-x,1/3+z
_cell_length_a  6.6483723
_cell_length_b  6.6483723
_cell_length_c  9.5354385
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume 365.0076
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1   H     0.992772647399   0.544417713367   0.102942602862   
H2   H     0.455582286633   0.448354934032   0.769609269529   
H3   H     0.551645065968   0.007227352601   0.436275936195   
H4   H     0.246298390138   0.751936110220   0.193585476339   
H5   H     0.248063889780   0.494362279918   0.860252143005   
H6   H     0.505637720083   0.753701609862   0.526918809672   
H7   H     0.460950091532   0.166785356672   0.144934679128   
H8   H     0.833214643328   0.294164734860   0.811601345794   
H9   H     0.705835265140   0.539049908468   0.478268012461   
H10   H     0.169591701159   0.853016490117   0.947095052682   
H11   H     0.146983509883   0.316575211043   0.613761719349   
H12   H     0.683424788957   0.830408298841   0.280428386015   
H13   H     0.657724392497   0.564420810135   0.983614881107   
H14   H     0.435579189865   0.093303582361   0.650281547774   
H15   H     0.906696417639   0.342275607503   0.316948214440   
H16   H     0.401854965619   0.486874987935   0.081509792264   
H17   H     0.513125012065   0.914979977684   0.748176458930   
H18   H     0.085020022316   0.598145034382   0.414843125597   
H19   H     0.568498493608   0.157628021467   0.977537973970   
H20   H     0.842371978533   0.410870472140   0.644204640637   
H21   H     0.589129527860   0.431501506392   0.310871307304   
C1   C     0.016877872535   0.992796979683   0.092796414548   
C2   C     0.007203020317   0.024080892852   0.759463081214   
C3   C     0.975919107148   0.983122127465   0.426129747881   
C4   C     0.955057910165   0.523963349856   0.331039117330   
C5   C     0.476036650144   0.431094560309   0.997705783996   
C6   C     0.568905439691   0.044942089835   0.664372450663   
C7   C     0.827326895743   0.805296670912   0.312655958302   
C8   C     0.194703329088   0.022030224831   0.979322624968   
C9   C     0.977969775169   0.172673104257   0.645989291635   
C10   C     0.443039589166   0.189901632021   0.032858317736   
C11   C     0.810098367979   0.253137957145   0.699524984403   
C12   C     0.746862042855   0.556960410834   0.366191651070   
C13   C     0.055694485179   0.660943863041   0.193991724047   
C14   C     0.339056136959   0.394750622139   0.860658390713   
C15   C     0.605249377862   0.944305514821   0.527325057380   
N1   N     0.969096040388   0.826730986311   0.190517813087   
N2   N     0.173269013689   0.142365054077   0.857184479754   
N3   N     0.857634945924   0.030903959612   0.523851146420   
O1   O     0.932362021580   0.121562723373   0.097320196601   
O2   O     0.878437276627   0.810799298207   0.763986863268   
O3   O     0.189200701793   0.067637978420   0.430653529934   
#END
