R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.266429 17.266429 21.488075 90.000000 90.000000120.000000 ATOM -1: X=0.56100000 Y=0.41700000 Z=0.22500000 MULT= 6 ISPLIT= 8 -1: X=0.43900000 Y=0.58300000 Z=0.77500000 -1: X=0.41700000 Y=0.22500000 Z=0.56100000 -1: X=0.58300000 Y=0.77500000 Z=0.43900000 -1: X=0.22500000 Y=0.56100000 Z=0.41700000 -1: X=0.77500000 Y=0.43900000 Z=0.58300000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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 -3: X=0.24100000 Y=0.24100000 Z=0.24100000 MULT= 2 ISPLIT= 4 -3: X=0.75900000 Y=0.75900000 Z=0.75900000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12600000 Y=0.37900000 Z=0.74400000 MULT= 6 ISPLIT= 8 -4: X=0.87400000 Y=0.62100000 Z=0.25600000 -4: X=0.37900000 Y=0.74400000 Z=0.12600000 -4: X=0.62100000 Y=0.25600000 Z=0.87400000 -4: X=0.74400000 Y=0.12600000 Z=0.37900000 -4: X=0.25600000 Y=0.87400000 Z=0.62100000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000