P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 28.202273 20.080230 15.893164 90.000000 90.000000 90.000000 ATOM -1: X=0.33766000 Y=0.25000000 Z=0.23864000 MULT= 4 ISPLIT= 8 -1: X=0.66234000 Y=0.75000000 Z=0.76136000 -1: X=0.83766000 Y=0.25000000 Z=0.26136000 -1: X=0.16234000 Y=0.75000000 Z=0.73864000 Sn NPT= 781 R0=.000010000 RMT= 2.42 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=0.16451000 Y=0.25000000 Z=0.12664000 MULT= 4 ISPLIT= 8 -2: X=0.83549000 Y=0.75000000 Z=0.87336000 -2: X=0.66451000 Y=0.25000000 Z=0.37336000 -2: X=0.33549000 Y=0.75000000 Z=0.62664000 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 -3: X=0.33384000 Y=0.25000000 Z=0.56384000 MULT= 4 ISPLIT= 8 -3: X=0.66616000 Y=0.75000000 Z=0.43616000 -3: X=0.83384000 Y=0.25000000 Z=0.93616000 -3: X=0.16616000 Y=0.75000000 Z=0.06384000 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=0.41577000 Y=0.05420000 Z=0.14460000 MULT= 8 ISPLIT= 8 -4: X=0.58423000 Y=0.94580000 Z=0.85540000 -4: X=0.91577000 Y=0.05420000 Z=0.35540000 -4: X=0.08423000 Y=0.94580000 Z=0.64460000 -4: X=0.08423000 Y=0.55420000 Z=0.64460000 -4: X=0.91577000 Y=0.44580000 Z=0.35540000 -4: X=0.58423000 Y=0.55420000 Z=0.85540000 -4: X=0.41577000 Y=0.44580000 Z=0.14460000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22852000 Y=0.53700000 Z=0.35470000 MULT= 8 ISPLIT= 8 -5: X=0.77148000 Y=0.46300000 Z=0.64530000 -5: X=0.72852000 Y=0.53700000 Z=0.14530000 -5: X=0.27148000 Y=0.46300000 Z=0.85470000 -5: X=0.27148000 Y=0.03700000 Z=0.85470000 -5: X=0.72852000 Y=0.96300000 Z=0.14530000 -5: X=0.77148000 Y=0.03700000 Z=0.64530000 -5: X=0.22852000 Y=0.96300000 Z=0.35470000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06510000 Y=0.25000000 Z=0.51940000 MULT= 4 ISPLIT= 8 -7: X=0.93490000 Y=0.75000000 Z=0.48060000 -7: X=0.56510000 Y=0.25000000 Z=0.98060000 -7: X=0.43490000 Y=0.75000000 Z=0.01940000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000