P LATTICE,NONEQUIV.ATOMS 18 19 P212121 MODE OF CALC=RELA unit=bohr 17.497541 18.429932 19.307332 90.000000 90.000000 90.000000 ATOM -1: X=0.47304000 Y=0.02226000 Z=0.00249000 MULT= 4 ISPLIT= 8 -1: X=0.02696000 Y=0.97774000 Z=0.50249000 -1: X=0.97304000 Y=0.47774000 Z=0.99751000 -1: X=0.52696000 Y=0.52226000 Z=0.49751000 K NPT= 781 R0=.000050000 RMT= 2.47 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=0.01210000 Y=0.01374000 Z=0.01340000 MULT= 4 ISPLIT= 8 -2: X=0.48790000 Y=0.98626000 Z=0.51340000 -2: X=0.51210000 Y=0.48626000 Z=0.98660000 -2: X=0.98790000 Y=0.51374000 Z=0.48660000 B NPT= 781 R0=.000100000 RMT= 1.48 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54230000 Y=0.41016000 Z=0.12480000 MULT= 4 ISPLIT= 8 -3: X=0.95770000 Y=0.58984000 Z=0.62480000 -3: X=0.04230000 Y=0.08984000 Z=0.87520000 -3: X=0.45770000 Y=0.91016000 Z=0.37520000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41150000 Y=0.13705000 Z=0.51290000 MULT= 4 ISPLIT= 8 -4: X=0.08850000 Y=0.86295000 Z=0.01290000 -4: X=0.91150000 Y=0.36295000 Z=0.48710000 -4: X=0.58850000 Y=0.63705000 Z=0.98710000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15930000 Y=0.49680000 Z=0.46130000 MULT= 4 ISPLIT= 8 -5: X=0.34070000 Y=0.50320000 Z=0.96130000 -5: X=0.65930000 Y=0.00320000 Z=0.53870000 -5: X=0.84070000 Y=0.99680000 Z=0.03870000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08260000 Y=0.10414000 Z=0.13065000 MULT= 4 ISPLIT= 8 -6: X=0.41740000 Y=0.89586000 Z=0.63065000 -6: X=0.58260000 Y=0.39586000 Z=0.86935000 -6: X=0.91740000 Y=0.60414000 Z=0.36935000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.68284000 Y=0.37697000 Z=0.14340000 MULT= 4 ISPLIT= 8 -7: X=0.81716000 Y=0.62303000 Z=0.64340000 -7: X=0.18284000 Y=0.12303000 Z=0.85660000 -7: X=0.31716000 Y=0.87697000 Z=0.35660000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.46901000 Y=0.29074000 Z=0.13877000 MULT= 4 ISPLIT= 8 -8: X=0.03099000 Y=0.70926000 Z=0.63877000 -8: X=0.96901000 Y=0.20926000 Z=0.86123000 -8: X=0.53099000 Y=0.79074000 Z=0.36123000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50506000 Y=0.48553000 Z=0.23106000 MULT= 4 ISPLIT= 8 -9: X=0.99494000 Y=0.51447000 Z=0.73106000 -9: X=0.00506000 Y=0.01447000 Z=0.76894000 -9: X=0.49494000 Y=0.98553000 Z=0.26894000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.27553000 Y=0.13515000 Z=0.46286000 MULT= 4 ISPLIT= 8 -10: X=0.22447000 Y=0.86485000 Z=0.96286000 -10: X=0.77553000 Y=0.36485000 Z=0.53714000 -10: X=0.72447000 Y=0.63515000 Z=0.03714000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.48138000 Y=0.23253000 Z=0.44083000 MULT= 4 ISPLIT= 8 -11: X=0.01862000 Y=0.76747000 Z=0.94083000 -11: X=0.98138000 Y=0.26747000 Z=0.55917000 -11: X=0.51862000 Y=0.73253000 Z=0.05917000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.39695000 Y=0.19287000 Z=0.63206000 MULT= 4 ISPLIT= 8 -12: X=0.10305000 Y=0.80713000 Z=0.13206000 -12: X=0.89695000 Y=0.30713000 Z=0.36794000 -12: X=0.60305000 Y=0.69287000 Z=0.86794000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.26566000 Y=0.55068000 Z=0.06578000 MULT= 4 ISPLIT= 8 -13: X=0.23434000 Y=0.44932000 Z=0.56578000 -13: X=0.76566000 Y=0.94932000 Z=0.93422000 -13: X=0.73434000 Y=0.05068000 Z=0.43422000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.22592000 Y=0.61569000 Z=0.42815000 MULT= 4 ISPLIT= 8 -14: X=0.27408000 Y=0.38431000 Z=0.92815000 -14: X=0.72592000 Y=0.88431000 Z=0.57185000 -14: X=0.77408000 Y=0.11569000 Z=0.07185000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.19185000 Y=0.40979000 Z=0.36259000 MULT= 4 ISPLIT= 8 -15: X=0.30815000 Y=0.59021000 Z=0.86259000 -15: X=0.69185000 Y=0.09021000 Z=0.63741000 -15: X=0.80815000 Y=0.90979000 Z=0.13741000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.03771000 Y=0.06553000 Z=0.25185000 MULT= 4 ISPLIT= 8 -16: X=0.46229000 Y=0.93447000 Z=0.75185000 -16: X=0.53771000 Y=0.43447000 Z=0.74815000 -16: X=0.96229000 Y=0.56553000 Z=0.24815000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.05006000 Y=0.24005000 Z=0.12396000 MULT= 4 ISPLIT= 8 -17: X=0.44994000 Y=0.75995000 Z=0.62396000 -17: X=0.55006000 Y=0.25995000 Z=0.87604000 -17: X=0.94994000 Y=0.74005000 Z=0.37604000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.22769000 Y=0.09856000 Z=0.13621000 MULT= 4 ISPLIT= 8 -18: X=0.27231000 Y=0.90144000 Z=0.63621000 -18: X=0.72769000 Y=0.40144000 Z=0.86379000 -18: X=0.77231000 Y=0.59856000 Z=0.36379000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000