R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.374142 17.374142 21.401146 90.000000 90.000000120.000000 ATOM -1: X=0.56000000 Y=0.42100000 Z=0.23100000 MULT= 6 ISPLIT= 8 -1: X=0.44000000 Y=0.57900000 Z=0.76900000 -1: X=0.42100000 Y=0.23100000 Z=0.56000000 -1: X=0.57900000 Y=0.76900000 Z=0.44000000 -1: X=0.23100000 Y=0.56000000 Z=0.42100000 -1: X=0.76900000 Y=0.44000000 Z=0.57900000 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 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24400000 Y=0.24400000 Z=0.24400000 MULT= 2 ISPLIT= 4 -3: X=0.75600000 Y=0.75600000 Z=0.75600000 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=0.12500000 Y=0.38300000 Z=0.74100000 MULT= 6 ISPLIT= 8 -4: X=0.87500000 Y=0.61700000 Z=0.25900000 -4: X=0.38300000 Y=0.74100000 Z=0.12500000 -4: X=0.61700000 Y=0.25900000 Z=0.87500000 -4: X=0.74100000 Y=0.12500000 Z=0.38300000 -4: X=0.25900000 Y=0.87500000 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