B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 16.665495 16.665495 24.591006 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14640000 Y=0.64640000 Z=0.15940000 MULT= 8 ISPLIT= 8 -2: X=0.85360000 Y=0.35360000 Z=0.84060000 -2: X=0.35360000 Y=0.14640000 Z=0.15940000 -2: X=0.64640000 Y=0.85360000 Z=0.84060000 -2: X=0.85360000 Y=0.35360000 Z=0.15940000 -2: X=0.14640000 Y=0.64640000 Z=0.84060000 -2: X=0.64640000 Y=0.85360000 Z=0.15940000 -2: X=0.35360000 Y=0.14640000 Z=0.84060000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 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 -4: X=0.66370000 Y=0.16370000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.33630000 Y=0.83630000 Z=0.00000000 -4: X=0.83630000 Y=0.66370000 Z=0.00000000 -4: X=0.16370000 Y=0.33630000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000