R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.776654 17.776654 20.333451 90.000000 90.000000120.000000 ATOM -1: X=0.56400000 Y=0.41900000 Z=0.22900000 MULT= 6 ISPLIT= 8 -1: X=0.43600000 Y=0.58100000 Z=0.77100000 -1: X=0.41900000 Y=0.22900000 Z=0.56400000 -1: X=0.58100000 Y=0.77100000 Z=0.43600000 -1: X=0.22900000 Y=0.56400000 Z=0.41900000 -1: X=0.77100000 Y=0.43600000 Z=0.58100000 Mo NPT= 781 R0=.000010000 RMT= 2.35 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 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 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= 2.03 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=0.12900000 Y=0.38100000 Z=0.73900000 MULT= 6 ISPLIT= 8 -4: X=0.87100000 Y=0.61900000 Z=0.26100000 -4: X=0.38100000 Y=0.73900000 Z=0.12900000 -4: X=0.61900000 Y=0.26100000 Z=0.87100000 -4: X=0.73900000 Y=0.12900000 Z=0.38100000 -4: X=0.26100000 Y=0.87100000 Z=0.61900000 S NPT= 781 R0=.000100000 RMT= 2.03 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000