R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 9.404223 9.404223 48.831090 90.000000 90.000000120.000000 ATOM -1: X=0.06220000 Y=0.06220000 Z=0.06220000 MULT= 4 ISPLIT= 4 -1: X=0.93780000 Y=0.93780000 Z=0.93780000 -1: X=0.56220000 Y=0.56220000 Z=0.56220000 -1: X=0.43780000 Y=0.43780000 Z=0.43780000 Si NPT= 781 R0=.000100000 RMT= 1.40 Z: 14.00000 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= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.64770000 Y=0.85230000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.35230000 Y=0.14770000 Z=0.75000000 -3: X=0.85230000 Y=0.25000000 Z=0.64770000 -3: X=0.14770000 Y=0.75000000 Z=0.35230000 -3: X=0.25000000 Y=0.64770000 Z=0.85230000 -3: X=0.75000000 Y=0.35230000 Z=0.14770000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17660000 Y=0.17660000 Z=0.17660000 MULT= 4 ISPLIT= 4 -4: X=0.82340000 Y=0.82340000 Z=0.82340000 -4: X=0.67660000 Y=0.67660000 Z=0.67660000 -4: X=0.32340000 Y=0.32340000 Z=0.32340000 He NPT= 781 R0=.000100000 RMT= 2.50000 Z: 2.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000