R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.941060 17.941060 22.472620 90.000000 90.000000120.000000 ATOM -1: X=0.56200000 Y=0.41800000 Z=0.22600000 MULT= 6 ISPLIT= 8 -1: X=0.43800000 Y=0.58200000 Z=0.77400000 -1: X=0.41800000 Y=0.22600000 Z=0.56200000 -1: X=0.58200000 Y=0.77400000 Z=0.43800000 -1: X=0.22600000 Y=0.56200000 Z=0.41800000 -1: X=0.77400000 Y=0.43800000 Z=0.58200000 Mo NPT= 781 R0=.000010000 RMT= 2.34 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 Se NPT= 781 R0=.000050000 RMT= 2.34 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 -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 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000