P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.359144 20.471214 14.161230 90.000000 90.000000 90.000000 ATOM -1: X=0.23890000 Y=0.25000000 Z=0.65790000 MULT= 4 ISPLIT= 8 -1: X=0.76110000 Y=0.75000000 Z=0.34210000 -1: X=0.73890000 Y=0.25000000 Z=0.84210000 -1: X=0.26110000 Y=0.75000000 Z=0.15790000 Pb NPT= 781 R0=.000005000 RMT= 2.08 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.26010000 Y=0.08760000 Z=0.10620000 MULT= 8 ISPLIT= 8 -2: X=0.73990000 Y=0.91240000 Z=0.89380000 -2: X=0.76010000 Y=0.08760000 Z=0.39380000 -2: X=0.23990000 Y=0.91240000 Z=0.60620000 -2: X=0.23990000 Y=0.58760000 Z=0.60620000 -2: X=0.76010000 Y=0.41240000 Z=0.39380000 -2: X=0.73990000 Y=0.58760000 Z=0.89380000 -2: X=0.26010000 Y=0.41240000 Z=0.10620000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00490000 Y=0.61810000 Z=0.23220000 MULT= 8 ISPLIT= 8 -3: X=0.99510000 Y=0.38190000 Z=0.76780000 -3: X=0.50490000 Y=0.61810000 Z=0.26780000 -3: X=0.49510000 Y=0.38190000 Z=0.73220000 -3: X=0.49510000 Y=0.11810000 Z=0.73220000 -3: X=0.50490000 Y=0.88190000 Z=0.26780000 -3: X=0.99510000 Y=0.11810000 Z=0.76780000 -3: X=0.00490000 Y=0.88190000 Z=0.23220000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.18660000 Y=0.25000000 Z=0.39240000 MULT= 4 ISPLIT= 8 -4: X=0.81340000 Y=0.75000000 Z=0.60760000 -4: X=0.68660000 Y=0.25000000 Z=0.10760000 -4: X=0.31340000 Y=0.75000000 Z=0.89240000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000