R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 10.232112 10.232112 28.372917 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 2.12 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23430000 Y=0.51219000 Z=0.89830000 MULT= 6 ISPLIT= 8 -2: X=0.76570000 Y=0.48781000 Z=0.10170000 -2: X=0.51219000 Y=0.89830000 Z=0.23430000 -2: X=0.48781000 Y=0.10170000 Z=0.76570000 -2: X=0.89830000 Y=0.23430000 Z=0.51219000 -2: X=0.10170000 Y=0.76570000 Z=0.48781000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34430000 Y=0.34430000 Z=0.34430000 MULT= 2 ISPLIT= 4 -3: X=0.65570000 Y=0.65570000 Z=0.65570000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09180000 Y=0.38191000 Z=0.76560000 MULT= 6 ISPLIT= 8 -4: X=0.90820000 Y=0.61809000 Z=0.23440000 -4: X=0.38191000 Y=0.76560000 Z=0.09180000 -4: X=0.61809000 Y=0.23440000 Z=0.90820000 -4: X=0.76560000 Y=0.09180000 Z=0.38191000 -4: X=0.23440000 Y=0.90820000 Z=0.61809000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000