R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 20.159600 20.159600 21.828226 90.000000 90.000000120.000000 ATOM -1: X=0.72734000 Y=0.34305000 Z=0.72734000 MULT= 6 ISPLIT= 8 -1: X=0.27266000 Y=0.65695000 Z=0.27266000 -1: X=0.34305000 Y=0.72734000 Z=0.72734000 -1: X=0.65695000 Y=0.27266000 Z=0.27266000 -1: X=0.72734000 Y=0.72734000 Z=0.34305000 -1: X=0.27266000 Y=0.27266000 Z=0.65695000 S NPT= 781 R0=.000100000 RMT= 1.49 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.80717000 Y=0.19283000 Z=0.50000000 MULT= 6 ISPLIT= 8 -2: X=0.19283000 Y=0.80717000 Z=0.50000000 -2: X=0.19283000 Y=0.50000000 Z=0.80717000 -2: X=0.80717000 Y=0.50000000 Z=0.19283000 -2: X=0.50000000 Y=0.80717000 Z=0.19283000 -2: X=0.50000000 Y=0.19283000 Z=0.80717000 S NPT= 781 R0=.000100000 RMT= 1.49 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.13392000 Y=0.13392000 Z=0.13392000 MULT= 2 ISPLIT= 4 -3: X=0.86608000 Y=0.86608000 Z=0.86608000 S NPT= 781 R0=.000100000 RMT= 1.49 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.42 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000