P LATTICE,NONEQUIV.ATOMS 4 86 P42/n MODE OF CALC=RELA unit=bohr 19.409377 19.409377 9.854922 90.000000 90.000000 90.000000 ATOM -1: X=0.53740000 Y=0.06260000 Z=0.25930000 MULT= 8 ISPLIT= 8 -1: X=0.46260000 Y=0.93740000 Z=0.74070000 -1: X=0.93740000 Y=0.03740000 Z=0.75930000 -1: X=0.06260000 Y=0.96260000 Z=0.24070000 -1: X=0.96260000 Y=0.43740000 Z=0.25930000 -1: X=0.03740000 Y=0.56260000 Z=0.74070000 -1: X=0.56260000 Y=0.46260000 Z=0.75930000 -1: X=0.43740000 Y=0.53740000 Z=0.24070000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10200000 Y=0.23430000 Z=0.52060000 MULT= 8 ISPLIT= 8 -2: X=0.89800000 Y=0.76570000 Z=0.47940000 -2: X=0.76570000 Y=0.60200000 Z=0.02060000 -2: X=0.23430000 Y=0.39800000 Z=0.97940000 -2: X=0.39800000 Y=0.26570000 Z=0.52060000 -2: X=0.60200000 Y=0.73430000 Z=0.47940000 -2: X=0.73430000 Y=0.89800000 Z=0.02060000 -2: X=0.26570000 Y=0.10200000 Z=0.97940000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14860000 Y=0.66520000 Z=0.21940000 MULT= 8 ISPLIT= 8 -3: X=0.85140000 Y=0.33480000 Z=0.78060000 -3: X=0.33480000 Y=0.64860000 Z=0.71940000 -3: X=0.66520000 Y=0.35140000 Z=0.28060000 -3: X=0.35140000 Y=0.83480000 Z=0.21940000 -3: X=0.64860000 Y=0.16520000 Z=0.78060000 -3: X=0.16520000 Y=0.85140000 Z=0.71940000 -3: X=0.83480000 Y=0.14860000 Z=0.28060000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04090000 Y=0.22680000 Z=0.02070000 MULT= 8 ISPLIT= 8 -4: X=0.95910000 Y=0.77320000 Z=0.97930000 -4: X=0.77320000 Y=0.54090000 Z=0.52070000 -4: X=0.22680000 Y=0.45910000 Z=0.47930000 -4: X=0.45910000 Y=0.27320000 Z=0.02070000 -4: X=0.54090000 Y=0.72680000 Z=0.97930000 -4: X=0.72680000 Y=0.95910000 Z=0.52070000 -4: X=0.27320000 Y=0.04090000 Z=0.47930000 Ge NPT= 781 R0=.000050000 RMT= 2.35 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000