R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 24.768642 24.768642 34.644348 90.000000 90.000000120.000000 ATOM -1: X=0.91089000 Y=0.58911000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.08911000 Y=0.41089000 Z=0.75000000 -1: X=0.58911000 Y=0.25000000 Z=0.91089000 -1: X=0.41089000 Y=0.75000000 Z=0.08911000 -1: X=0.25000000 Y=0.91089000 Z=0.58911000 -1: X=0.75000000 Y=0.08911000 Z=0.41089000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14770000 Y=0.14770000 Z=0.14770000 MULT= 4 ISPLIT= 4 -2: X=0.85230000 Y=0.85230000 Z=0.85230000 -2: X=0.64770000 Y=0.64770000 Z=0.64770000 -2: X=0.35230000 Y=0.35230000 Z=0.35230000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40276000 Y=0.09724000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.59724000 Y=0.90276000 Z=0.75000000 -3: X=0.09724000 Y=0.25000000 Z=0.40276000 -3: X=0.90276000 Y=0.75000000 Z=0.59724000 -3: X=0.25000000 Y=0.40276000 Z=0.09724000 -3: X=0.75000000 Y=0.59724000 Z=0.90276000 Cl NPT= 781 R0=.000100000 RMT= 2.27 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26371000 Y=0.08000000 Z=0.91507000 MULT=12 ISPLIT= 8 -4: X=0.73629000 Y=0.92000000 Z=0.08493000 -4: X=0.08000000 Y=0.91507000 Z=0.26371000 -4: X=0.92000000 Y=0.08493000 Z=0.73629000 -4: X=0.76371000 Y=0.41507000 Z=0.58000000 -4: X=0.23629000 Y=0.58493000 Z=0.42000000 -4: X=0.91507000 Y=0.26371000 Z=0.08000000 -4: X=0.08493000 Y=0.73629000 Z=0.92000000 -4: X=0.41507000 Y=0.58000000 Z=0.76371000 -4: X=0.58493000 Y=0.42000000 Z=0.23629000 -4: X=0.58000000 Y=0.76371000 Z=0.41507000 -4: X=0.42000000 Y=0.23629000 Z=0.58493000 Cl NPT= 781 R0=.000100000 RMT= 2.27 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000