R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 10.644828 10.644828 22.986628 90.000000 90.000000120.000000 ATOM -1: X=0.69576000 Y=0.18505000 Z=0.69576000 MULT= 6 ISPLIT= 8 -1: X=0.30424000 Y=0.81495000 Z=0.30424000 -1: X=0.18505000 Y=0.69576000 Z=0.69576000 -1: X=0.81495000 Y=0.30424000 Z=0.30424000 -1: X=0.69576000 Y=0.69576000 Z=0.18505000 -1: X=0.30424000 Y=0.30424000 Z=0.81495000 B NPT= 781 R0=.000100000 RMT= 1.31 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49437000 Y=0.17101000 Z=0.49437000 MULT= 6 ISPLIT= 8 -2: X=0.50563000 Y=0.82899000 Z=0.50563000 -2: X=0.17101000 Y=0.49437000 Z=0.49437000 -2: X=0.82899000 Y=0.50563000 Z=0.50563000 -2: X=0.49437000 Y=0.49437000 Z=0.17101000 -2: X=0.50563000 Y=0.50563000 Z=0.82899000 B NPT= 781 R0=.000100000 RMT= 1.31 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 B NPT= 781 R0=.000100000 RMT= 1.31 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11747000 Y=0.11747000 Z=0.11747000 MULT= 2 ISPLIT= 4 -4: X=0.88253000 Y=0.88253000 Z=0.88253000 C NPT= 781 R0=.000100000 RMT= 1.38 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000