P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.431855 5.520835 18.881388 90.000000 90.000000 90.000000 ATOM -1: X=0.17420000 Y=0.25000000 Z=0.43530000 MULT= 4 ISPLIT=15 -1: X=0.82580000 Y=0.75000000 Z=0.56470000 -1: X=0.67420000 Y=0.25000000 Z=0.06470000 -1: X=0.32580000 Y=0.75000000 Z=0.93530000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14610000 Y=0.25000000 Z=0.71380000 MULT= 4 ISPLIT=15 -2: X=0.85390000 Y=0.75000000 Z=0.28620000 -2: X=0.64610000 Y=0.25000000 Z=0.78620000 -2: X=0.35390000 Y=0.75000000 Z=0.21380000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09680000 Y=0.25000000 Z=0.10160000 MULT= 4 ISPLIT=15 -3: X=0.90320000 Y=0.75000000 Z=0.89840000 -3: X=0.59680000 Y=0.25000000 Z=0.39840000 -3: X=0.40320000 Y=0.75000000 Z=0.60160000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000