R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 10.375731 10.375731 28.662798 90.000000 90.000000120.000000 ATOM -1: X=0.13320000 Y=0.13320000 Z=0.13320000 MULT= 2 ISPLIT= 4 -1: X=0.86680000 Y=0.86680000 Z=0.86680000 Cd NPT= 781 R0=.000010000 RMT= 2.26 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34509000 Y=0.34509000 Z=0.34509000 MULT= 2 ISPLIT= 4 -2: X=0.65491000 Y=0.65491000 Z=0.65491000 Sn NPT= 781 R0=.000010000 RMT= 2.07 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=0.46049000 Y=0.71027000 Z=0.05661000 MULT= 6 ISPLIT= 8 -3: X=0.53951000 Y=0.28973000 Z=0.94339000 -3: X=0.71027000 Y=0.05661000 Z=0.46049000 -3: X=0.28973000 Y=0.94339000 Z=0.53951000 -3: X=0.05661000 Y=0.46049000 Z=0.71027000 -3: X=0.94339000 Y=0.53951000 Z=0.28973000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000