B LATTICE,NONEQUIV.ATOMS 9 88 I41/a MODE OF CALC=RELA unit=bohr 31.463940 31.463940 34.260735 90.000000 90.000000 90.000000 ATOM -1: X=0.08120000 Y=0.15990000 Z=0.54770000 MULT= 8 ISPLIT= 8 -1: X=0.91880000 Y=0.84010000 Z=0.45230000 -1: X=0.09010000 Y=0.83120000 Z=0.29770000 -1: X=0.40990000 Y=0.66880000 Z=0.20230000 -1: X=0.91880000 Y=0.34010000 Z=0.54770000 -1: X=0.08120000 Y=0.65990000 Z=0.45230000 -1: X=0.40990000 Y=0.16880000 Z=0.79770000 -1: X=0.09010000 Y=0.33120000 Z=0.70230000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.09780000 Y=0.33520000 Z=0.54010000 MULT= 8 ISPLIT= 8 -2: X=0.90220000 Y=0.66480000 Z=0.45990000 -2: X=0.91480000 Y=0.84780000 Z=0.29010000 -2: X=0.58520000 Y=0.65220000 Z=0.20990000 -2: X=0.90220000 Y=0.16480000 Z=0.54010000 -2: X=0.09780000 Y=0.83520000 Z=0.45990000 -2: X=0.58520000 Y=0.15220000 Z=0.79010000 -2: X=0.91480000 Y=0.34780000 Z=0.70990000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34190000 Y=0.16130000 Z=0.24230000 MULT= 8 ISPLIT= 8 -3: X=0.65810000 Y=0.83870000 Z=0.75770000 -3: X=0.08870000 Y=0.09190000 Z=0.99230000 -3: X=0.41130000 Y=0.40810000 Z=0.50770000 -3: X=0.65810000 Y=0.33870000 Z=0.24230000 -3: X=0.34190000 Y=0.66130000 Z=0.75770000 -3: X=0.41130000 Y=0.90810000 Z=0.49230000 -3: X=0.08870000 Y=0.59190000 Z=0.00770000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16460000 Y=0.15640000 Z=0.24680000 MULT= 8 ISPLIT= 8 -4: X=0.83540000 Y=0.84360000 Z=0.75320000 -4: X=0.09360000 Y=0.91460000 Z=0.99680000 -4: X=0.40640000 Y=0.58540000 Z=0.50320000 -4: X=0.83540000 Y=0.34360000 Z=0.24680000 -4: X=0.16460000 Y=0.65640000 Z=0.75320000 -4: X=0.40640000 Y=0.08540000 Z=0.49680000 -4: X=0.09360000 Y=0.41460000 Z=0.00320000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 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=0.25000000 Z=0.36840000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.63160000 -5: X=0.00000000 Y=0.75000000 Z=0.11840000 -5: X=0.50000000 Y=0.75000000 Z=0.38160000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01830000 Y=0.00480000 Z=0.17010000 MULT= 8 ISPLIT= 8 -6: X=0.98170000 Y=0.99520000 Z=0.82990000 -6: X=0.24520000 Y=0.76830000 Z=0.92010000 -6: X=0.25480000 Y=0.73170000 Z=0.57990000 -6: X=0.98170000 Y=0.49520000 Z=0.17010000 -6: X=0.01830000 Y=0.50480000 Z=0.82990000 -6: X=0.25480000 Y=0.23170000 Z=0.42010000 -6: X=0.24520000 Y=0.26830000 Z=0.07990000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02370000 Y=0.02470000 Z=0.38650000 MULT= 8 ISPLIT= 8 -7: X=0.97630000 Y=0.97530000 Z=0.61350000 -7: X=0.22530000 Y=0.77370000 Z=0.13650000 -7: X=0.27470000 Y=0.72630000 Z=0.36350000 -7: X=0.97630000 Y=0.47530000 Z=0.38650000 -7: X=0.02370000 Y=0.52470000 Z=0.61350000 -7: X=0.27470000 Y=0.22630000 Z=0.63650000 -7: X=0.22530000 Y=0.27370000 Z=0.86350000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.27580000 Y=0.01820000 Z=0.08860000 MULT= 8 ISPLIT= 8 -8: X=0.72420000 Y=0.98180000 Z=0.91140000 -8: X=0.23180000 Y=0.02580000 Z=0.83860000 -8: X=0.26820000 Y=0.47420000 Z=0.66140000 -8: X=0.72420000 Y=0.48180000 Z=0.08860000 -8: X=0.27580000 Y=0.51820000 Z=0.91140000 -8: X=0.26820000 Y=0.97420000 Z=0.33860000 -8: X=0.23180000 Y=0.52580000 Z=0.16140000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -9: X=0.00000000 Y=0.75000000 Z=0.87500000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000