R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.984369 9.984369 26.628698 90.000000 90.000000120.000000 ATOM -1: X=0.35200000 Y=0.35200000 Z=0.35200000 MULT= 2 ISPLIT= 4 -1: X=0.64800000 Y=0.64800000 Z=0.64800000 Zn NPT= 781 R0=.000050000 RMT= 2.09 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14630000 Y=0.14630000 Z=0.14630000 MULT= 2 ISPLIT= 4 -2: X=0.85370000 Y=0.85370000 Z=0.85370000 Sn NPT= 781 R0=.000010000 RMT= 2.03 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 -3: X=0.44400000 Y=0.75499000 Z=0.06000000 MULT= 6 ISPLIT= 8 -3: X=0.55600000 Y=0.24501000 Z=0.94000000 -3: X=0.75499000 Y=0.06000000 Z=0.44400000 -3: X=0.24501000 Y=0.94000000 Z=0.55600000 -3: X=0.06000000 Y=0.44400000 Z=0.75499000 -3: X=0.94000000 Y=0.55600000 Z=0.24501000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000