R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.925944 17.925944 20.072671 90.000000 90.000000120.000000 ATOM -1: X=0.56100000 Y=0.41900000 Z=0.22900000 MULT= 6 ISPLIT= 8 -1: X=0.43900000 Y=0.58100000 Z=0.77100000 -1: X=0.41900000 Y=0.22900000 Z=0.56100000 -1: X=0.58100000 Y=0.77100000 Z=0.43900000 -1: X=0.22900000 Y=0.56100000 Z=0.41900000 -1: X=0.77100000 Y=0.43900000 Z=0.58100000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24000000 Y=0.24000000 Z=0.24000000 MULT= 2 ISPLIT= 4 -3: X=0.76000000 Y=0.76000000 Z=0.76000000 S NPT= 781 R0=.000100000 RMT= 2.04 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=0.12000000 Y=0.37800000 Z=0.75100000 MULT= 6 ISPLIT= 8 -4: X=0.88000000 Y=0.62200000 Z=0.24900000 -4: X=0.37800000 Y=0.75100000 Z=0.12000000 -4: X=0.62200000 Y=0.24900000 Z=0.88000000 -4: X=0.75100000 Y=0.12000000 Z=0.37800000 -4: X=0.24900000 Y=0.88000000 Z=0.62200000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000