R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.602799 17.602799 20.499746 90.000000 90.000000120.000000 ATOM -1: X=0.55200000 Y=0.40900000 Z=0.21800000 MULT= 6 ISPLIT= 8 -1: X=0.44800000 Y=0.59100000 Z=0.78200000 -1: X=0.40900000 Y=0.21800000 Z=0.55200000 -1: X=0.59100000 Y=0.78200000 Z=0.44800000 -1: X=0.21800000 Y=0.55200000 Z=0.40900000 -1: X=0.78200000 Y=0.44800000 Z=0.59100000 Mo NPT= 781 R0=.000010000 RMT= 2.43 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 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22400000 Y=0.22400000 Z=0.22400000 MULT= 2 ISPLIT= 4 -3: X=0.77600000 Y=0.77600000 Z=0.77600000 S NPT= 781 R0=.000100000 RMT= 2.05 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=0.13000000 Y=0.38300000 Z=0.73300000 MULT= 6 ISPLIT= 8 -4: X=0.87000000 Y=0.61700000 Z=0.26700000 -4: X=0.38300000 Y=0.73300000 Z=0.13000000 -4: X=0.61700000 Y=0.26700000 Z=0.87000000 -4: X=0.73300000 Y=0.13000000 Z=0.38300000 -4: X=0.26700000 Y=0.87000000 Z=0.61700000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000