H LATTICE,NONEQUIV.ATOMS 4 176 P63/m MODE OF CALC=RELA unit=bohr 20.129363 20.129363 6.876713 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 1.71 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10800000 Y=0.48700000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.89200000 Y=0.51300000 Z=0.75000000 -2: X=0.62100000 Y=0.10800000 Z=0.75000000 -2: X=0.37900000 Y=0.89200000 Z=0.25000000 -2: X=0.51300000 Y=0.62100000 Z=0.25000000 -2: X=0.48700000 Y=0.37900000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.50 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.33333333 Y=0.66666667 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 ATOM -4: X=0.28000000 Y=0.34000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.72000000 Y=0.66000000 Z=0.75000000 -4: X=0.94000000 Y=0.28000000 Z=0.75000000 -4: X=0.06000000 Y=0.72000000 Z=0.25000000 -4: X=0.66000000 Y=0.94000000 Z=0.25000000 -4: X=0.34000000 Y=0.06000000 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