H LATTICE,NONEQUIV.ATOMS 3 176 P63/m MODE OF CALC=RELA unit=bohr 20.116135 20.116135 6.871044 90.000000 90.000000120.000000 ATOM -1: X=0.10400000 Y=0.48900000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.89600000 Y=0.51100000 Z=0.75000000 -1: X=0.61500000 Y=0.10400000 Z=0.75000000 -1: X=0.38500000 Y=0.89600000 Z=0.25000000 -1: X=0.51100000 Y=0.61500000 Z=0.25000000 -1: X=0.48900000 Y=0.38500000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: 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 -3: X=0.27300000 Y=0.33900000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.72700000 Y=0.66100000 Z=0.75000000 -3: X=0.93400000 Y=0.27300000 Z=0.75000000 -3: X=0.06600000 Y=0.72700000 Z=0.25000000 -3: X=0.66100000 Y=0.93400000 Z=0.25000000 -3: X=0.33900000 Y=0.06600000 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