R LATTICE,NONEQUIV.ATOMS 6 146 R3 MODE OF CALC=RELA unit=bohr 10.191293 10.191293 28.504627 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sb NPT= 781 R0=.000010000 RMT= 2.08 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.59800000 Y=0.20799000 Z=0.94800000 MULT= 3 ISPLIT= 8 -2: X=0.20799000 Y=0.94800000 Z=0.59800000 -2: X=0.94800000 Y=0.59800000 Z=0.20799000 O NPT= 781 R0=.000100000 RMT= 1.79 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=0.11200000 Y=0.37200000 Z=0.76200000 MULT= 3 ISPLIT= 8 -3: X=0.37200000 Y=0.76200000 Z=0.11200000 -3: X=0.76200000 Y=0.11200000 Z=0.37200000 O NPT= 781 R0=.000100000 RMT= 1.79 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 -4: X=0.47000000 Y=0.08000000 Z=0.78000000 MULT= 3 ISPLIT= 8 -4: X=0.08000000 Y=0.78000000 Z=0.47000000 -4: X=0.78000000 Y=0.47000000 Z=0.08000000 Li NPT= 781 R0=.000100000 RMT= 1.52 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 -5: X=0.25000000 Y=0.55999000 Z=0.86000000 MULT= 3 ISPLIT= 8 -5: X=0.55999000 Y=0.86000000 Z=0.25000000 -5: X=0.86000000 Y=0.25000000 Z=0.55999000 Li NPT= 781 R0=.000100000 RMT= 1.52 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 -6: X=0.33000000 Y=0.33000000 Z=0.33000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000