R LATTICE,NONEQUIV.ATOMS 7 167 R-3c MODE OF CALC=RELA unit=bohr 14.596245 14.596245 79.525343 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15570000 Y=0.15570000 Z=0.15570000 MULT= 4 ISPLIT= 4 -2: X=0.84430000 Y=0.84430000 Z=0.84430000 -2: X=0.65570000 Y=0.65570000 Z=0.65570000 -2: X=0.34430000 Y=0.34430000 Z=0.34430000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.56690000 Y=0.93310000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.43310000 Y=0.06690000 Z=0.75000000 -3: X=0.93310000 Y=0.25000000 Z=0.56690000 -3: X=0.06690000 Y=0.75000000 Z=0.43310000 -3: X=0.25000000 Y=0.56690000 Z=0.93310000 -3: X=0.75000000 Y=0.43310000 Z=0.06690000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21720000 Y=0.21720000 Z=0.21720000 MULT= 4 ISPLIT= 4 -4: X=0.78280000 Y=0.78280000 Z=0.78280000 -4: X=0.71720000 Y=0.71720000 Z=0.71720000 -4: X=0.28280000 Y=0.28280000 Z=0.28280000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06480000 Y=0.06480000 Z=0.06480000 MULT= 4 ISPLIT= 4 -5: X=0.93520000 Y=0.93520000 Z=0.93520000 -5: X=0.56480000 Y=0.56480000 Z=0.56480000 -5: X=0.43520000 Y=0.43520000 Z=0.43520000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.20220000 Y=0.49741000 Z=0.85200000 MULT=12 ISPLIT= 8 -6: X=0.79780000 Y=0.50259000 Z=0.14800000 -6: X=0.49741000 Y=0.85200000 Z=0.20220000 -6: X=0.50259000 Y=0.14800000 Z=0.79780000 -6: X=0.70220000 Y=0.35200000 Z=0.99741000 -6: X=0.29780000 Y=0.64800000 Z=0.00259000 -6: X=0.85200000 Y=0.20220000 Z=0.49741000 -6: X=0.14800000 Y=0.79780000 Z=0.50259000 -6: X=0.35200000 Y=0.99741000 Z=0.70220000 -6: X=0.64800000 Y=0.00259000 Z=0.29780000 -6: X=0.99741000 Y=0.70220000 Z=0.35200000 -6: X=0.00259000 Y=0.29780000 Z=0.64800000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11840000 Y=0.38511000 Z=0.84140000 MULT=12 ISPLIT= 8 -7: X=0.88160000 Y=0.61489000 Z=0.15860000 -7: X=0.38511000 Y=0.84140000 Z=0.11840000 -7: X=0.61489000 Y=0.15860000 Z=0.88160000 -7: X=0.61840000 Y=0.34140000 Z=0.88511000 -7: X=0.38160000 Y=0.65860000 Z=0.11489000 -7: X=0.84140000 Y=0.11840000 Z=0.38511000 -7: X=0.15860000 Y=0.88160000 Z=0.61489000 -7: X=0.34140000 Y=0.88511000 Z=0.61840000 -7: X=0.65860000 Y=0.11489000 Z=0.38160000 -7: X=0.88511000 Y=0.61840000 Z=0.34140000 -7: X=0.11489000 Y=0.38160000 Z=0.65860000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000