P LATTICE,NONEQUIV.ATOMS 5 136 P42/mnm MODE OF CALC=RELA unit=bohr 20.331563 20.331563 10.688291 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.40230000 Y=0.59770000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.59770000 Y=0.40230000 Z=0.00000000 -2: X=0.90230000 Y=0.90230000 Z=0.50000000 -2: X=0.09770000 Y=0.09770000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32060000 Y=0.32060000 Z=0.22280000 MULT= 8 ISPLIT=15 -3: X=0.67940000 Y=0.67940000 Z=0.77720000 -3: X=0.17940000 Y=0.82060000 Z=0.72280000 -3: X=0.82060000 Y=0.17940000 Z=0.27720000 -3: X=0.67940000 Y=0.67940000 Z=0.22280000 -3: X=0.32060000 Y=0.32060000 Z=0.77720000 -3: X=0.82060000 Y=0.17940000 Z=0.72280000 -3: X=0.17940000 Y=0.82060000 Z=0.27720000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.06120000 Y=0.28580000 Z=0.00000000 MULT= 8 ISPLIT=15 -4: X=0.93880000 Y=0.71420000 Z=0.00000000 -4: X=0.21420000 Y=0.56120000 Z=0.50000000 -4: X=0.78580000 Y=0.43880000 Z=0.50000000 -4: X=0.43880000 Y=0.78580000 Z=0.50000000 -4: X=0.56120000 Y=0.21420000 Z=0.50000000 -4: X=0.71420000 Y=0.93880000 Z=0.00000000 -4: X=0.28580000 Y=0.06120000 Z=0.00000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12960000 Y=0.54590000 Z=0.00000000 MULT= 8 ISPLIT=15 -5: X=0.87040000 Y=0.45410000 Z=0.00000000 -5: X=0.95410000 Y=0.62960000 Z=0.50000000 -5: X=0.04590000 Y=0.37040000 Z=0.50000000 -5: X=0.37040000 Y=0.04590000 Z=0.50000000 -5: X=0.62960000 Y=0.95410000 Z=0.50000000 -5: X=0.45410000 Y=0.87040000 Z=0.00000000 -5: X=0.54590000 Y=0.12960000 Z=0.00000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000