P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 19.275207 6.098146 23.489296 90.000000 90.000000 90.000000 ATOM -1: X=0.13390000 Y=0.25000000 Z=0.10340000 MULT= 4 ISPLIT= 8 -1: X=0.86610000 Y=0.75000000 Z=0.89660000 -1: X=0.63390000 Y=0.25000000 Z=0.39660000 -1: X=0.36610000 Y=0.75000000 Z=0.60340000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 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=0.29300000 Y=0.25000000 Z=0.34710000 MULT= 4 ISPLIT= 8 -2: X=0.70700000 Y=0.75000000 Z=0.65290000 -2: X=0.79300000 Y=0.25000000 Z=0.15290000 -2: X=0.20700000 Y=0.75000000 Z=0.84710000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 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=0.04020000 Y=0.25000000 Z=0.61050000 MULT= 4 ISPLIT= 8 -3: X=0.95980000 Y=0.75000000 Z=0.38950000 -3: X=0.54020000 Y=0.25000000 Z=0.88950000 -3: X=0.45980000 Y=0.75000000 Z=0.11050000 Sn NPT= 781 R0=.000010000 RMT= 2.06 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.39300000 Y=0.25000000 Z=0.00800000 MULT= 4 ISPLIT= 8 -4: X=0.60700000 Y=0.75000000 Z=0.99200000 -4: X=0.89300000 Y=0.25000000 Z=0.49200000 -4: X=0.10700000 Y=0.75000000 Z=0.50800000 O NPT= 781 R0=.000100000 RMT= 1.77 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=0.04600000 Y=0.25000000 Z=0.30800000 MULT= 4 ISPLIT= 8 -5: X=0.95400000 Y=0.75000000 Z=0.69200000 -5: X=0.54600000 Y=0.25000000 Z=0.19200000 -5: X=0.45400000 Y=0.75000000 Z=0.80800000 O NPT= 781 R0=.000100000 RMT= 1.77 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=0.21400000 Y=0.25000000 Z=0.69100000 MULT= 4 ISPLIT= 8 -6: X=0.78600000 Y=0.75000000 Z=0.30900000 -6: X=0.71400000 Y=0.25000000 Z=0.80900000 -6: X=0.28600000 Y=0.75000000 Z=0.19100000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000