H LATTICE,NONEQUIV.ATOMS 3 176 P63/m MODE OF CALC=RELA unit=bohr 18.135702 18.135702 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 K NPT= 781 R0=.000050000 RMT= 2.35 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17500000 Y=0.14000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.82500000 Y=0.86000000 Z=0.75000000 -2: X=0.03500000 Y=0.17500000 Z=0.75000000 -2: X=0.96500000 Y=0.82500000 Z=0.25000000 -2: X=0.86000000 Y=0.03500000 Z=0.25000000 -2: X=0.14000000 Y=0.96500000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 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=0.07000000 Y=0.37000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.93000000 Y=0.63000000 Z=0.75000000 -3: X=0.70000000 Y=0.07000000 Z=0.75000000 -3: X=0.30000000 Y=0.93000000 Z=0.25000000 -3: X=0.63000000 Y=0.70000000 Z=0.25000000 -3: X=0.37000000 Y=0.30000000 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