H LATTICE,NONEQUIV.ATOMS 3 176 P63/m MODE OF CALC=RELA unit=bohr 17.442172 17.442172 8.692740 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.39 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17000000 Y=0.15000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.83000000 Y=0.85000000 Z=0.75000000 -2: X=0.02000000 Y=0.17000000 Z=0.75000000 -2: X=0.98000000 Y=0.83000000 Z=0.25000000 -2: X=0.85000000 Y=0.02000000 Z=0.25000000 -2: X=0.15000000 Y=0.98000000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05000000 Y=0.35500000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.95000000 Y=0.64500000 Z=0.75000000 -3: X=0.69500000 Y=0.05000000 Z=0.75000000 -3: X=0.30500000 Y=0.95000000 Z=0.25000000 -3: X=0.64500000 Y=0.69500000 Z=0.25000000 -3: X=0.35500000 Y=0.30500000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000