P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 11.124818 10.998206 11.247650 90.000000 90.000000117.550000 ATOM -1: X=0.08900000 Y=0.84800000 Z=0.34600000 MULT= 4 ISPLIT= 8 -1: X=0.91100000 Y=0.15200000 Z=0.65400000 -1: X=0.41100000 Y=0.65200000 Z=0.84600000 -1: X=0.58900000 Y=0.34800000 Z=0.15400000 Na NPT= 781 R0=.000100000 RMT= 2.11 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07300000 Y=0.33500000 Z=0.12200000 MULT= 4 ISPLIT= 8 -2: X=0.92700000 Y=0.66500000 Z=0.87800000 -2: X=0.42700000 Y=0.16500000 Z=0.62200000 -2: X=0.57300000 Y=0.83500000 Z=0.37800000 Zn NPT= 781 R0=.000050000 RMT= 1.95 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24700000 Y=0.37200000 Z=0.42500000 MULT= 4 ISPLIT= 8 -3: X=0.75300000 Y=0.62800000 Z=0.57500000 -3: X=0.25300000 Y=0.12800000 Z=0.92500000 -3: X=0.74700000 Y=0.87200000 Z=0.07500000 O NPT= 781 R0=.000100000 RMT= 1.31 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.31 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000