P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 18.982488 6.441321 22.091843 90.000000 90.000000 90.000000 ATOM -1: X=0.57750000 Y=0.25000000 Z=0.60900000 MULT= 4 ISPLIT= 8 -1: X=0.42250000 Y=0.75000000 Z=0.39100000 -1: X=0.07750000 Y=0.25000000 Z=0.89100000 -1: X=0.92250000 Y=0.75000000 Z=0.10900000 Tl NPT= 781 R0=.000005000 RMT= 2.22 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07880000 Y=0.25000000 Z=0.39070000 MULT= 4 ISPLIT= 8 -2: X=0.92120000 Y=0.75000000 Z=0.60930000 -2: X=0.57880000 Y=0.25000000 Z=0.10930000 -2: X=0.42120000 Y=0.75000000 Z=0.89070000 Tl NPT= 781 R0=.000005000 RMT= 2.22 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24660000 Y=0.25000000 Z=0.65040000 MULT= 4 ISPLIT= 8 -3: X=0.75340000 Y=0.75000000 Z=0.34960000 -3: X=0.74660000 Y=0.25000000 Z=0.84960000 -3: X=0.25340000 Y=0.75000000 Z=0.15040000 Sr NPT= 781 R0=.000010000 RMT= 2.40 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28900000 Y=0.25000000 Z=0.32280000 MULT= 4 ISPLIT= 8 -4: X=0.71100000 Y=0.75000000 Z=0.67720000 -4: X=0.78900000 Y=0.25000000 Z=0.17720000 -4: X=0.21100000 Y=0.75000000 Z=0.82280000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.37440000 Y=0.25000000 Z=0.02230000 MULT= 4 ISPLIT= 8 -5: X=0.62560000 Y=0.75000000 Z=0.97770000 -5: X=0.87440000 Y=0.25000000 Z=0.47770000 -5: X=0.12560000 Y=0.75000000 Z=0.52230000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.48120000 Y=0.25000000 Z=0.77900000 MULT= 4 ISPLIT= 8 -6: X=0.51880000 Y=0.75000000 Z=0.22100000 -6: X=0.98120000 Y=0.25000000 Z=0.72100000 -6: X=0.01880000 Y=0.75000000 Z=0.27900000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.08640000 Y=0.25000000 Z=0.07460000 MULT= 4 ISPLIT= 8 -7: X=0.91360000 Y=0.75000000 Z=0.92540000 -7: X=0.58640000 Y=0.25000000 Z=0.42540000 -7: X=0.41360000 Y=0.75000000 Z=0.57460000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000