P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 13.135864 9.505322 11.149384 90.000000 90.000000125.449000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Xe NPT= 781 R0=.000010000 RMT= 1.71 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30600000 Y=0.08100000 Z=0.02700000 MULT= 4 ISPLIT= 8 -2: X=0.69400000 Y=0.91900000 Z=0.97300000 -2: X=0.19400000 Y=0.41900000 Z=0.52700000 -2: X=0.80600000 Y=0.58100000 Z=0.47300000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16200000 Y=0.40400000 Z=0.16500000 MULT= 4 ISPLIT= 8 -3: X=0.83800000 Y=0.59600000 Z=0.83500000 -3: X=0.33800000 Y=0.09600000 Z=0.66500000 -3: X=0.66200000 Y=0.90400000 Z=0.33500000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000