P LATTICE,NONEQUIV.ATOMS 9 212 P4332 MODE OF CALC=RELA unit=bohr 25.575553 25.575553 25.575553 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.18840000 Z=0.43840000 MULT=24 ISPLIT= 8 -1: X=0.56160000 Y=0.37500000 Z=0.18840000 -1: X=0.62500000 Y=0.31160000 Z=0.56160000 -1: X=0.43840000 Y=0.12500000 Z=0.18840000 -1: X=0.37500000 Y=0.81160000 Z=0.93840000 -1: X=0.43840000 Y=0.87500000 Z=0.31160000 -1: X=0.62500000 Y=0.68840000 Z=0.93840000 -1: X=0.93840000 Y=0.62500000 Z=0.68840000 -1: X=0.87500000 Y=0.68840000 Z=0.06160000 -1: X=0.06160000 Y=0.87500000 Z=0.68840000 -1: X=0.06160000 Y=0.12500000 Z=0.81160000 -1: X=0.87500000 Y=0.31160000 Z=0.43840000 -1: X=0.93840000 Y=0.37500000 Z=0.81160000 -1: X=0.37500000 Y=0.18840000 Z=0.56160000 -1: X=0.56160000 Y=0.62500000 Z=0.31160000 -1: X=0.12500000 Y=0.81160000 Z=0.06160000 -1: X=0.18840000 Y=0.56160000 Z=0.37500000 -1: X=0.18840000 Y=0.43840000 Z=0.12500000 -1: X=0.31160000 Y=0.43840000 Z=0.87500000 -1: X=0.31160000 Y=0.56160000 Z=0.62500000 -1: X=0.68840000 Y=0.93840000 Z=0.62500000 -1: X=0.81160000 Y=0.93840000 Z=0.37500000 -1: X=0.81160000 Y=0.06160000 Z=0.12500000 -1: X=0.68840000 Y=0.06160000 Z=0.87500000 K NPT= 781 R0=.000050000 RMT= 1.69 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04990000 Y=0.04990000 Z=0.04990000 MULT= 8 ISPLIT= 4 -2: X=0.70010000 Y=0.29990000 Z=0.79990000 -2: X=0.54990000 Y=0.45010000 Z=0.95010000 -2: X=0.45010000 Y=0.95010000 Z=0.54990000 -2: X=0.29990000 Y=0.79990000 Z=0.70010000 -2: X=0.79990000 Y=0.70010000 Z=0.29990000 -2: X=0.95010000 Y=0.54990000 Z=0.45010000 -2: X=0.20010000 Y=0.20010000 Z=0.20010000 Bi NPT= 781 R0=.000005000 RMT= 2.28 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.12500000 Y=0.01310000 Z=0.26310000 MULT=24 ISPLIT= 8 -3: X=0.73690000 Y=0.37500000 Z=0.01310000 -3: X=0.62500000 Y=0.48690000 Z=0.73690000 -3: X=0.26310000 Y=0.12500000 Z=0.01310000 -3: X=0.37500000 Y=0.98690000 Z=0.76310000 -3: X=0.26310000 Y=0.87500000 Z=0.48690000 -3: X=0.62500000 Y=0.51310000 Z=0.76310000 -3: X=0.76310000 Y=0.62500000 Z=0.51310000 -3: X=0.87500000 Y=0.51310000 Z=0.23690000 -3: X=0.23690000 Y=0.87500000 Z=0.51310000 -3: X=0.23690000 Y=0.12500000 Z=0.98690000 -3: X=0.87500000 Y=0.48690000 Z=0.26310000 -3: X=0.76310000 Y=0.37500000 Z=0.98690000 -3: X=0.37500000 Y=0.01310000 Z=0.73690000 -3: X=0.73690000 Y=0.62500000 Z=0.48690000 -3: X=0.12500000 Y=0.98690000 Z=0.23690000 -3: X=0.01310000 Y=0.73690000 Z=0.37500000 -3: X=0.01310000 Y=0.26310000 Z=0.12500000 -3: X=0.48690000 Y=0.26310000 Z=0.87500000 -3: X=0.48690000 Y=0.73690000 Z=0.62500000 -3: X=0.51310000 Y=0.76310000 Z=0.62500000 -3: X=0.98690000 Y=0.76310000 Z=0.37500000 -3: X=0.98690000 Y=0.23690000 Z=0.12500000 -3: X=0.51310000 Y=0.23690000 Z=0.87500000 N NPT= 781 R0=.000100000 RMT= 0.47 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08060000 Y=0.09900000 Z=0.24600000 MULT=24 ISPLIT= 8 -4: X=0.65100000 Y=0.33060000 Z=0.99600000 -4: X=0.58060000 Y=0.40100000 Z=0.75400000 -4: X=0.24600000 Y=0.08060000 Z=0.09900000 -4: X=0.41940000 Y=0.90100000 Z=0.74600000 -4: X=0.34900000 Y=0.83060000 Z=0.50400000 -4: X=0.66940000 Y=0.49600000 Z=0.84900000 -4: X=0.84900000 Y=0.66940000 Z=0.49600000 -4: X=0.91940000 Y=0.59900000 Z=0.25400000 -4: X=0.25400000 Y=0.91940000 Z=0.59900000 -4: X=0.15100000 Y=0.16940000 Z=0.00400000 -4: X=0.83060000 Y=0.50400000 Z=0.34900000 -4: X=0.74600000 Y=0.41940000 Z=0.90100000 -4: X=0.33060000 Y=0.99600000 Z=0.65100000 -4: X=0.75400000 Y=0.58060000 Z=0.40100000 -4: X=0.16940000 Y=0.00400000 Z=0.15100000 -4: X=0.99600000 Y=0.65100000 Z=0.33060000 -4: X=0.09900000 Y=0.24600000 Z=0.08060000 -4: X=0.50400000 Y=0.34900000 Z=0.83060000 -4: X=0.40100000 Y=0.75400000 Z=0.58060000 -4: X=0.49600000 Y=0.84900000 Z=0.66940000 -4: X=0.90100000 Y=0.74600000 Z=0.41940000 -4: X=0.00400000 Y=0.15100000 Z=0.16940000 -4: X=0.59900000 Y=0.25400000 Z=0.91940000 O NPT= 781 R0=.000100000 RMT= 0.45 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=0.12500000 Y=0.94910000 Z=0.19910000 MULT=24 ISPLIT= 8 -5: X=0.80090000 Y=0.37500000 Z=0.94910000 -5: X=0.62500000 Y=0.55090000 Z=0.80090000 -5: X=0.19910000 Y=0.12500000 Z=0.94910000 -5: X=0.37500000 Y=0.05090000 Z=0.69910000 -5: X=0.19910000 Y=0.87500000 Z=0.55090000 -5: X=0.62500000 Y=0.44910000 Z=0.69910000 -5: X=0.69910000 Y=0.62500000 Z=0.44910000 -5: X=0.87500000 Y=0.44910000 Z=0.30090000 -5: X=0.30090000 Y=0.87500000 Z=0.44910000 -5: X=0.30090000 Y=0.12500000 Z=0.05090000 -5: X=0.87500000 Y=0.55090000 Z=0.19910000 -5: X=0.69910000 Y=0.37500000 Z=0.05090000 -5: X=0.37500000 Y=0.94910000 Z=0.80090000 -5: X=0.80090000 Y=0.62500000 Z=0.55090000 -5: X=0.12500000 Y=0.05090000 Z=0.30090000 -5: X=0.94910000 Y=0.80090000 Z=0.37500000 -5: X=0.94910000 Y=0.19910000 Z=0.12500000 -5: X=0.55090000 Y=0.19910000 Z=0.87500000 -5: X=0.55090000 Y=0.80090000 Z=0.62500000 -5: X=0.44910000 Y=0.69910000 Z=0.62500000 -5: X=0.05090000 Y=0.69910000 Z=0.37500000 -5: X=0.05090000 Y=0.30090000 Z=0.12500000 -5: X=0.44910000 Y=0.30090000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 0.45 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=0.10250000 Y=0.41450000 Z=0.36240000 MULT=24 ISPLIT= 8 -6: X=0.33550000 Y=0.35250000 Z=0.11240000 -6: X=0.60250000 Y=0.08550000 Z=0.63760000 -6: X=0.36240000 Y=0.10250000 Z=0.41450000 -6: X=0.39750000 Y=0.58550000 Z=0.86240000 -6: X=0.66450000 Y=0.85250000 Z=0.38760000 -6: X=0.64750000 Y=0.61240000 Z=0.16450000 -6: X=0.16450000 Y=0.64750000 Z=0.61240000 -6: X=0.89750000 Y=0.91450000 Z=0.13760000 -6: X=0.13760000 Y=0.89750000 Z=0.91450000 -6: X=0.83550000 Y=0.14750000 Z=0.88760000 -6: X=0.85250000 Y=0.38760000 Z=0.66450000 -6: X=0.86240000 Y=0.39750000 Z=0.58550000 -6: X=0.35250000 Y=0.11240000 Z=0.33550000 -6: X=0.63760000 Y=0.60250000 Z=0.08550000 -6: X=0.14750000 Y=0.88760000 Z=0.83550000 -6: X=0.11240000 Y=0.33550000 Z=0.35250000 -6: X=0.41450000 Y=0.36240000 Z=0.10250000 -6: X=0.38760000 Y=0.66450000 Z=0.85250000 -6: X=0.08550000 Y=0.63760000 Z=0.60250000 -6: X=0.61240000 Y=0.16450000 Z=0.64750000 -6: X=0.58550000 Y=0.86240000 Z=0.39750000 -6: X=0.88760000 Y=0.83550000 Z=0.14750000 -6: X=0.91450000 Y=0.13760000 Z=0.89750000 N NPT= 781 R0=.000100000 RMT= 0.47 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.05210000 Y=0.39060000 Z=0.43880000 MULT=24 ISPLIT= 8 -7: X=0.35940000 Y=0.30210000 Z=0.18880000 -7: X=0.55210000 Y=0.10940000 Z=0.56120000 -7: X=0.43880000 Y=0.05210000 Z=0.39060000 -7: X=0.44790000 Y=0.60940000 Z=0.93880000 -7: X=0.64060000 Y=0.80210000 Z=0.31120000 -7: X=0.69790000 Y=0.68880000 Z=0.14060000 -7: X=0.14060000 Y=0.69790000 Z=0.68880000 -7: X=0.94790000 Y=0.89060000 Z=0.06120000 -7: X=0.06120000 Y=0.94790000 Z=0.89060000 -7: X=0.85940000 Y=0.19790000 Z=0.81120000 -7: X=0.80210000 Y=0.31120000 Z=0.64060000 -7: X=0.93880000 Y=0.44790000 Z=0.60940000 -7: X=0.30210000 Y=0.18880000 Z=0.35940000 -7: X=0.56120000 Y=0.55210000 Z=0.10940000 -7: X=0.19790000 Y=0.81120000 Z=0.85940000 -7: X=0.18880000 Y=0.35940000 Z=0.30210000 -7: X=0.39060000 Y=0.43880000 Z=0.05210000 -7: X=0.31120000 Y=0.64060000 Z=0.80210000 -7: X=0.10940000 Y=0.56120000 Z=0.55210000 -7: X=0.68880000 Y=0.14060000 Z=0.69790000 -7: X=0.60940000 Y=0.93880000 Z=0.44790000 -7: X=0.81120000 Y=0.85940000 Z=0.19790000 -7: X=0.89060000 Y=0.06120000 Z=0.94790000 O NPT= 781 R0=.000100000 RMT= 0.45 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=0.16010000 Y=0.35710000 Z=0.32280000 MULT=24 ISPLIT= 8 -8: X=0.39290000 Y=0.41010000 Z=0.07280000 -8: X=0.66010000 Y=0.14290000 Z=0.67720000 -8: X=0.32280000 Y=0.16010000 Z=0.35710000 -8: X=0.33990000 Y=0.64290000 Z=0.82280000 -8: X=0.60710000 Y=0.91010000 Z=0.42720000 -8: X=0.58990000 Y=0.57280000 Z=0.10710000 -8: X=0.10710000 Y=0.58990000 Z=0.57280000 -8: X=0.83990000 Y=0.85710000 Z=0.17720000 -8: X=0.17720000 Y=0.83990000 Z=0.85710000 -8: X=0.89290000 Y=0.08990000 Z=0.92720000 -8: X=0.91010000 Y=0.42720000 Z=0.60710000 -8: X=0.82280000 Y=0.33990000 Z=0.64290000 -8: X=0.41010000 Y=0.07280000 Z=0.39290000 -8: X=0.67720000 Y=0.66010000 Z=0.14290000 -8: X=0.08990000 Y=0.92720000 Z=0.89290000 -8: X=0.07280000 Y=0.39290000 Z=0.41010000 -8: X=0.35710000 Y=0.32280000 Z=0.16010000 -8: X=0.42720000 Y=0.60710000 Z=0.91010000 -8: X=0.14290000 Y=0.67720000 Z=0.66010000 -8: X=0.57280000 Y=0.10710000 Z=0.58990000 -8: X=0.64290000 Y=0.82280000 Z=0.33990000 -8: X=0.92720000 Y=0.89290000 Z=0.08990000 -8: X=0.85710000 Y=0.17720000 Z=0.83990000 O NPT= 781 R0=.000100000 RMT= 0.45 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 -9: X=0.08360000 Y=0.49660000 Z=0.32450000 MULT=24 ISPLIT= 8 -9: X=0.25340000 Y=0.33360000 Z=0.07450000 -9: X=0.58360000 Y=0.00340000 Z=0.67550000 -9: X=0.32450000 Y=0.08360000 Z=0.49660000 -9: X=0.41640000 Y=0.50340000 Z=0.82450000 -9: X=0.74660000 Y=0.83360000 Z=0.42550000 -9: X=0.66640000 Y=0.57450000 Z=0.24660000 -9: X=0.24660000 Y=0.66640000 Z=0.57450000 -9: X=0.91640000 Y=0.99660000 Z=0.17550000 -9: X=0.17550000 Y=0.91640000 Z=0.99660000 -9: X=0.75340000 Y=0.16640000 Z=0.92550000 -9: X=0.83360000 Y=0.42550000 Z=0.74660000 -9: X=0.82450000 Y=0.41640000 Z=0.50340000 -9: X=0.33360000 Y=0.07450000 Z=0.25340000 -9: X=0.67550000 Y=0.58360000 Z=0.00340000 -9: X=0.16640000 Y=0.92550000 Z=0.75340000 -9: X=0.07450000 Y=0.25340000 Z=0.33360000 -9: X=0.49660000 Y=0.32450000 Z=0.08360000 -9: X=0.42550000 Y=0.74660000 Z=0.83360000 -9: X=0.00340000 Y=0.67550000 Z=0.58360000 -9: X=0.57450000 Y=0.24660000 Z=0.66640000 -9: X=0.50340000 Y=0.82450000 Z=0.41640000 -9: X=0.92550000 Y=0.75340000 Z=0.16640000 -9: X=0.99660000 Y=0.17550000 Z=0.91640000 O NPT= 781 R0=.000100000 RMT= 0.45 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000