R LATTICE,NONEQUIV.ATOMS 3 160 R3m MODE OF CALC=RELA unit=bohr 8.965051 8.965051 17.372065 90.000000 90.000000120.000000 ATOM -1: X=0.50900000 Y=0.98200000 Z=0.50900000 MULT= 3 ISPLIT= 8 -1: X=0.98200000 Y=0.50900000 Z=0.50900000 -1: X=0.50900000 Y=0.50900000 Z=0.98200000 C NPT= 781 R0=.000100000 RMT= 1.21 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.83000000 Y=0.33999000 Z=0.83000000 MULT= 3 ISPLIT= 8 -2: X=0.33999000 Y=0.83000000 Z=0.83000000 -2: X=0.83000000 Y=0.83000000 Z=0.33999000 N NPT= 781 R0=.000100000 RMT= 1.27 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33500000 Y=0.33500000 Z=0.33500000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.27 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000