P LATTICE,NONEQUIV.ATOMS 2 14 P21/n MODE OF CALC=RELA unit=bohr 9.316350 5.990432 9.259658 90.000000 90.000000117.700000 ATOM -1: X=0.36150000 Y=0.00370000 Z=0.64290000 MULT= 4 ISPLIT= 8 -1: X=0.63850000 Y=0.99630000 Z=0.35710000 -1: X=0.13850000 Y=0.49630000 Z=0.14290000 -1: X=0.86150000 Y=0.50370000 Z=0.85710000 B NPT= 781 R0=.000100000 RMT= 1.31 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34180000 Y=0.00160000 Z=0.34430000 MULT= 4 ISPLIT= 8 -2: X=0.65820000 Y=0.99840000 Z=0.65570000 -2: X=0.15820000 Y=0.49840000 Z=0.84430000 -2: X=0.84180000 Y=0.50160000 Z=0.15570000 N NPT= 781 R0=.000100000 RMT= 1.45 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000