H LATTICE,NONEQUIV.ATOMS 3 176 P63/m MODE OF CALC=RELA unit=bohr 17.725631 17.725631 8.654946 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 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17900000 Y=0.14100000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.82100000 Y=0.85900000 Z=0.75000000 -2: X=0.03800000 Y=0.17900000 Z=0.75000000 -2: X=0.96200000 Y=0.82100000 Z=0.25000000 -2: X=0.85900000 Y=0.03800000 Z=0.25000000 -2: X=0.14100000 Y=0.96200000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.49 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=0.07100000 Y=0.37100000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.92900000 Y=0.62900000 Z=0.75000000 -3: X=0.70000000 Y=0.07100000 Z=0.75000000 -3: X=0.30000000 Y=0.92900000 Z=0.25000000 -3: X=0.62900000 Y=0.70000000 Z=0.25000000 -3: X=0.37100000 Y=0.30000000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000