title 1,4-benzenedimethanol lebailf ii.hkl 40 lambda 1.15 lattice 9.8436 15.4844 4.8454 90.0 101.1985 90.0 spacegroup P 21/n symm -2 (+ means no inversion, - would include inversion) 1 0 0 0 1 0 0 0 1 0 0 0 -1 0 0 0 1 0 0 0 -1 .5 .5 .5 molecule 1 10 6 C -1.189 0.745 0.059 1 6 C -1.215 -0.634 0.268 1 6 C -0.027 -1.369 0.272 1 6 C 1.190 -0.709 0.061 1 6 C 1.215 0.665 -0.154 1 6 C 0.025 1.402 -0.156 1 6 C 0.057 2.876 -0.405 1 6 C -0.046 -2.844 0.516 1 8 O 0.735 3.598 0.607 1 8 O 0.372 -3.598 -0.607 1 params 8 0 360 0 360 0 360 0 1 0 1 0 1 0 360 0 360 structure 10 getmol 1 rot_body_var z 1 rot_body_var x 2 rot_body_var z 3 rot_axis 6 7 7 9 rot_axis 3 8 8 10 putmol 0 0 0 4 5 6 endstructure random anneal 50 0.8 1000 0.001 pattern fullprofpcr ii.pcr random anneal 50 0.8 1000 0.001 pattern random anneal 50 0.8 1000 0.001 pattern random anneal 50 0.8 1000 0.001 pattern end