R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.328790 17.328790 22.090899 90.000000 90.000000120.000000 ATOM -1: X=0.56000000 Y=0.42300000 Z=0.23500000 MULT= 6 ISPLIT= 8 -1: X=0.44000000 Y=0.57700000 Z=0.76500000 -1: X=0.42300000 Y=0.23500000 Z=0.56000000 -1: X=0.57700000 Y=0.76500000 Z=0.44000000 -1: X=0.23500000 Y=0.56000000 Z=0.42300000 -1: X=0.76500000 Y=0.44000000 Z=0.57700000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24900000 Y=0.24900000 Z=0.24900000 MULT= 2 ISPLIT= 4 -3: X=0.75100000 Y=0.75100000 Z=0.75100000 S NPT= 781 R0=.000100000 RMT= 2.06 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=0.12300000 Y=0.38900000 Z=0.73700000 MULT= 6 ISPLIT= 8 -4: X=0.87700000 Y=0.61100000 Z=0.26300000 -4: X=0.38900000 Y=0.73700000 Z=0.12300000 -4: X=0.61100000 Y=0.26300000 Z=0.87700000 -4: X=0.73700000 Y=0.12300000 Z=0.38900000 -4: X=0.26300000 Y=0.87700000 Z=0.61100000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000