P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 12.897381 46.252937 13.018323 90.000000 90.000000 90.000000 ATOM -1: X=0.39650000 Y=0.25000000 Z=0.08680000 MULT= 4 ISPLIT= 8 -1: X=0.60350000 Y=0.75000000 Z=0.91320000 -1: X=0.89650000 Y=0.25000000 Z=0.41320000 -1: X=0.10350000 Y=0.75000000 Z=0.58680000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.00830000 Y=0.14693000 Z=0.51650000 MULT= 8 ISPLIT= 8 -2: X=0.99170000 Y=0.85307000 Z=0.48350000 -2: X=0.50830000 Y=0.14693000 Z=0.98350000 -2: X=0.49170000 Y=0.85307000 Z=0.01650000 -2: X=0.49170000 Y=0.64693000 Z=0.01650000 -2: X=0.50830000 Y=0.35307000 Z=0.98350000 -2: X=0.99170000 Y=0.64693000 Z=0.48350000 -2: X=0.00830000 Y=0.35307000 Z=0.51650000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.48870000 Y=0.25000000 Z=0.48370000 MULT= 4 ISPLIT= 8 -3: X=0.51130000 Y=0.75000000 Z=0.51630000 -3: X=0.98870000 Y=0.25000000 Z=0.01630000 -3: X=0.01130000 Y=0.75000000 Z=0.98370000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.35490000 Y=0.50261000 Z=0.14420000 MULT= 8 ISPLIT= 8 -4: X=0.64510000 Y=0.49739000 Z=0.85580000 -4: X=0.85490000 Y=0.50261000 Z=0.35580000 -4: X=0.14510000 Y=0.49739000 Z=0.64420000 -4: X=0.14510000 Y=0.00261000 Z=0.64420000 -4: X=0.85490000 Y=0.99739000 Z=0.35580000 -4: X=0.64510000 Y=0.00261000 Z=0.85580000 -4: X=0.35490000 Y=0.99739000 Z=0.14420000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00630000 Y=0.10109000 Z=0.01050000 MULT= 8 ISPLIT= 8 -5: X=0.99370000 Y=0.89891000 Z=0.98950000 -5: X=0.50630000 Y=0.10109000 Z=0.48950000 -5: X=0.49370000 Y=0.89891000 Z=0.51050000 -5: X=0.49370000 Y=0.60109000 Z=0.51050000 -5: X=0.50630000 Y=0.39891000 Z=0.48950000 -5: X=0.99370000 Y=0.60109000 Z=0.98950000 -5: X=0.00630000 Y=0.39891000 Z=0.01050000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000