R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 17.531936 17.531936 22.285918 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.56589000 Y=0.41741000 Z=0.23479000 MULT= 6 ISPLIT= 8 -2: X=0.43411000 Y=0.58259000 Z=0.76521000 -2: X=0.41741000 Y=0.23479000 Z=0.56589000 -2: X=0.58259000 Y=0.76521000 Z=0.43411000 -2: X=0.23479000 Y=0.56589000 Z=0.41741000 -2: X=0.76521000 Y=0.43411000 Z=0.58259000 Mo NPT= 781 R0=.000010000 RMT= 2.41 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 -3: X=0.12330000 Y=0.39070000 Z=0.73650000 MULT= 6 ISPLIT= 8 -3: X=0.87670000 Y=0.60930000 Z=0.26350000 -3: X=0.39070000 Y=0.73650000 Z=0.12330000 -3: X=0.60930000 Y=0.26350000 Z=0.87670000 -3: X=0.73650000 Y=0.12330000 Z=0.39070000 -3: X=0.26350000 Y=0.87670000 Z=0.60930000 S NPT= 781 R0=.000100000 RMT= 2.07 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=0.25120000 Y=0.25120000 Z=0.25120000 MULT= 2 ISPLIT= 4 -4: X=0.74880000 Y=0.74880000 Z=0.74880000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000