H LATTICE,NONEQUIV.ATOMS 8 188 P-6c2 MODE OF CALC=RELA unit=bohr 11.753530 11.753530 37.850837 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 1.92 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02587000 Y=0.33213000 Z=0.15614000 MULT=12 ISPLIT= 8 -3: X=0.30626000 Y=0.97413000 Z=0.34386000 -3: X=0.66787000 Y=0.97413000 Z=0.84386000 -3: X=0.66787000 Y=0.69374000 Z=0.15614000 -3: X=0.30626000 Y=0.33213000 Z=0.65614000 -3: X=0.02587000 Y=0.33213000 Z=0.34386000 -3: X=0.02587000 Y=0.69374000 Z=0.84386000 -3: X=0.30626000 Y=0.97413000 Z=0.15614000 -3: X=0.66787000 Y=0.97413000 Z=0.65614000 -3: X=0.66787000 Y=0.69374000 Z=0.34386000 -3: X=0.30626000 Y=0.33213000 Z=0.84386000 -3: X=0.02587000 Y=0.69374000 Z=0.65614000 Ta NPT= 781 R0=.000005000 RMT= 1.92 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=0.41867000 Y=0.33293000 Z=0.15351000 MULT=12 ISPLIT= 8 -4: X=0.91426000 Y=0.58133000 Z=0.34649000 -4: X=0.66707000 Y=0.58133000 Z=0.84649000 -4: X=0.66707000 Y=0.08574000 Z=0.15351000 -4: X=0.91426000 Y=0.33293000 Z=0.65351000 -4: X=0.41867000 Y=0.33293000 Z=0.34649000 -4: X=0.41867000 Y=0.08574000 Z=0.84649000 -4: X=0.91426000 Y=0.58133000 Z=0.15351000 -4: X=0.66707000 Y=0.58133000 Z=0.65351000 -4: X=0.66707000 Y=0.08574000 Z=0.34649000 -4: X=0.91426000 Y=0.33293000 Z=0.84649000 -4: X=0.41867000 Y=0.08574000 Z=0.65351000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.16716000 MULT= 4 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.33284000 -5: X=0.00000000 Y=0.00000000 Z=0.83284000 -5: X=0.00000000 Y=0.00000000 Z=0.66716000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.13410000 MULT= 4 ISPLIT= 4 -6: X=0.33333334 Y=0.66666667 Z=0.36590000 -6: X=0.33333333 Y=0.66666667 Z=0.86590000 -6: X=0.33333334 Y=0.66666667 Z=0.63410000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.08217000 Y=0.37443000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.29226000 Y=0.91783000 Z=0.25000000 -7: X=0.62557000 Y=0.91783000 Z=0.75000000 -7: X=0.62557000 Y=0.70774000 Z=0.25000000 -7: X=0.29226000 Y=0.37443000 Z=0.75000000 -7: X=0.08217000 Y=0.70774000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.04557000 Y=0.28483000 Z=0.05680000 MULT=12 ISPLIT= 8 -8: X=0.23926000 Y=0.95443000 Z=0.44320000 -8: X=0.71517000 Y=0.95443000 Z=0.94320000 -8: X=0.71517000 Y=0.76074000 Z=0.05680000 -8: X=0.23926000 Y=0.28483000 Z=0.55680000 -8: X=0.04557000 Y=0.28483000 Z=0.44320000 -8: X=0.04557000 Y=0.76074000 Z=0.94320000 -8: X=0.23926000 Y=0.95443000 Z=0.05680000 -8: X=0.71517000 Y=0.95443000 Z=0.55680000 -8: X=0.71517000 Y=0.76074000 Z=0.44320000 -8: X=0.23926000 Y=0.28483000 Z=0.94320000 -8: X=0.04557000 Y=0.76074000 Z=0.55680000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000