P LATTICE,NONEQUIV.ATOMS 8 61 Pbca MODE OF CALC=RELA unit=bohr 21.773425 22.941275 23.967397 90.000000 90.000000 90.000000 ATOM -1: X=0.21140000 Y=0.08140000 Z=0.01041000 MULT= 8 ISPLIT= 8 -1: X=0.78860000 Y=0.91860000 Z=0.98959000 -1: X=0.71140000 Y=0.08140000 Z=0.48959000 -1: X=0.28860000 Y=0.91860000 Z=0.51041000 -1: X=0.28860000 Y=0.58140000 Z=0.01041000 -1: X=0.71140000 Y=0.41860000 Z=0.98959000 -1: X=0.78860000 Y=0.58140000 Z=0.48959000 -1: X=0.21140000 Y=0.41860000 Z=0.51041000 Hg NPT= 781 R0=.000005000 RMT= 2.43 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=0.08260000 Y=0.09100000 Z=0.32350000 MULT= 8 ISPLIT= 8 -2: X=0.91740000 Y=0.90900000 Z=0.67650000 -2: X=0.58260000 Y=0.09100000 Z=0.17650000 -2: X=0.41740000 Y=0.90900000 Z=0.82350000 -2: X=0.41740000 Y=0.59100000 Z=0.32350000 -2: X=0.58260000 Y=0.40900000 Z=0.67650000 -2: X=0.91740000 Y=0.59100000 Z=0.17650000 -2: X=0.08260000 Y=0.40900000 Z=0.82350000 Hg NPT= 781 R0=.000005000 RMT= 2.43 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=0.31330000 Y=0.31900000 Z=0.22748000 MULT= 8 ISPLIT= 8 -3: X=0.68670000 Y=0.68100000 Z=0.77252000 -3: X=0.81330000 Y=0.31900000 Z=0.27252000 -3: X=0.18670000 Y=0.68100000 Z=0.72748000 -3: X=0.18670000 Y=0.81900000 Z=0.22748000 -3: X=0.81330000 Y=0.18100000 Z=0.77252000 -3: X=0.68670000 Y=0.81900000 Z=0.27252000 -3: X=0.31330000 Y=0.18100000 Z=0.72748000 Hg NPT= 781 R0=.000005000 RMT= 2.43 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=0.40600000 Y=0.39150000 Z=0.40400000 MULT= 8 ISPLIT= 8 -4: X=0.59400000 Y=0.60850000 Z=0.59600000 -4: X=0.90600000 Y=0.39150000 Z=0.09600000 -4: X=0.09400000 Y=0.60850000 Z=0.90400000 -4: X=0.09400000 Y=0.89150000 Z=0.40400000 -4: X=0.90600000 Y=0.10850000 Z=0.59600000 -4: X=0.59400000 Y=0.89150000 Z=0.09600000 -4: X=0.40600000 Y=0.10850000 Z=0.90400000 Te NPT= 781 R0=.000010000 RMT= 2.41 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 -5: X=0.07550000 Y=0.28810000 Z=0.32740000 MULT= 8 ISPLIT= 8 -5: X=0.92450000 Y=0.71190000 Z=0.67260000 -5: X=0.57550000 Y=0.28810000 Z=0.17260000 -5: X=0.42450000 Y=0.71190000 Z=0.82740000 -5: X=0.42450000 Y=0.78810000 Z=0.32740000 -5: X=0.57550000 Y=0.21190000 Z=0.67260000 -5: X=0.92450000 Y=0.78810000 Z=0.17260000 -5: X=0.07550000 Y=0.21190000 Z=0.82740000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24580000 Y=0.33880000 Z=0.05060000 MULT= 8 ISPLIT= 8 -6: X=0.75420000 Y=0.66120000 Z=0.94940000 -6: X=0.74580000 Y=0.33880000 Z=0.44940000 -6: X=0.25420000 Y=0.66120000 Z=0.55060000 -6: X=0.25420000 Y=0.83880000 Z=0.05060000 -6: X=0.74580000 Y=0.16120000 Z=0.94940000 -6: X=0.75420000 Y=0.83880000 Z=0.44940000 -6: X=0.24580000 Y=0.16120000 Z=0.55060000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03570000 Y=0.07970000 Z=0.10550000 MULT= 8 ISPLIT= 8 -7: X=0.96430000 Y=0.92030000 Z=0.89450000 -7: X=0.53570000 Y=0.07970000 Z=0.39450000 -7: X=0.46430000 Y=0.92030000 Z=0.60550000 -7: X=0.46430000 Y=0.57970000 Z=0.10550000 -7: X=0.53570000 Y=0.42030000 Z=0.89450000 -7: X=0.96430000 Y=0.57970000 Z=0.39450000 -7: X=0.03570000 Y=0.42030000 Z=0.60550000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.31910000 Y=0.09570000 Z=0.22130000 MULT= 8 ISPLIT= 8 -8: X=0.68090000 Y=0.90430000 Z=0.77870000 -8: X=0.81910000 Y=0.09570000 Z=0.27870000 -8: X=0.18090000 Y=0.90430000 Z=0.72130000 -8: X=0.18090000 Y=0.59570000 Z=0.22130000 -8: X=0.81910000 Y=0.40430000 Z=0.77870000 -8: X=0.68090000 Y=0.59570000 Z=0.27870000 -8: X=0.31910000 Y=0.40430000 Z=0.72130000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000