R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 14.966443 14.966443 13.160807 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Te NPT= 781 R0=.000010000 RMT= 1.95 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.40880000 Y=0.70589000 Z=0.91240000 MULT= 6 ISPLIT= 8 -2: X=0.59120000 Y=0.29411000 Z=0.08760000 -2: X=0.70589000 Y=0.91240000 Z=0.40880000 -2: X=0.29411000 Y=0.08760000 Z=0.59120000 -2: X=0.91240000 Y=0.40880000 Z=0.70589000 -2: X=0.08760000 Y=0.59120000 Z=0.29411000 Li NPT= 781 R0=.000100000 RMT= 1.64 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=0.22120000 Y=0.31980000 Z=0.93660000 MULT= 6 ISPLIT= 8 -3: X=0.77880000 Y=0.68020000 Z=0.06340000 -3: X=0.31980000 Y=0.93660000 Z=0.22120000 -3: X=0.68020000 Y=0.06340000 Z=0.77880000 -3: X=0.93660000 Y=0.22120000 Z=0.31980000 -3: X=0.06340000 Y=0.77880000 Z=0.68020000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000