H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 19.214735 19.214735 19.893147 90.000000 90.000000120.000000 ATOM -1: X=0.20754000 Y=0.41508000 Z=0.54217000 MULT=12 ISPLIT= 8 -1: X=0.79246000 Y=0.58492000 Z=0.45783000 -1: X=0.79246000 Y=0.20754000 Z=0.04217000 -1: X=0.20754000 Y=0.79246000 Z=0.95783000 -1: X=0.41508000 Y=0.20754000 Z=0.04217000 -1: X=0.58492000 Y=0.79246000 Z=0.95783000 -1: X=0.58492000 Y=0.79246000 Z=0.54217000 -1: X=0.41508000 Y=0.20754000 Z=0.45783000 -1: X=0.79246000 Y=0.58492000 Z=0.04217000 -1: X=0.20754000 Y=0.41508000 Z=0.95783000 -1: X=0.20754000 Y=0.79246000 Z=0.54217000 -1: X=0.79246000 Y=0.20754000 Z=0.45783000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.26 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=0.48116000 Y=0.96232000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.51884000 Y=0.03768000 Z=0.75000000 -3: X=0.51884000 Y=0.48116000 Z=0.75000000 -3: X=0.48116000 Y=0.51884000 Z=0.25000000 -3: X=0.96232000 Y=0.48116000 Z=0.75000000 -3: X=0.03768000 Y=0.51884000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.11582000 Y=0.23164000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.88418000 Y=0.76836000 Z=0.75000000 -5: X=0.88418000 Y=0.11582000 Z=0.75000000 -5: X=0.11582000 Y=0.88418000 Z=0.25000000 -5: X=0.23164000 Y=0.11582000 Z=0.75000000 -5: X=0.76836000 Y=0.88418000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000