H LATTICE,NONEQUIV.ATOMS 44 144 P31 MODE OF CALC=RELA unit=bohr 14.324691 14.324691 70.169500 90.000000 90.000000120.000000 ATOM -1: X=0.38400000 Y=0.02500000 Z=0.32013000 MULT= 3 ISPLIT= 8 -1: X=0.97500000 Y=0.35900000 Z=0.65346333 -1: X=0.64100000 Y=0.61600000 Z=0.98679667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12300000 Y=0.13400000 Z=0.74117000 MULT= 3 ISPLIT= 8 -2: X=0.86600000 Y=0.98900000 Z=0.07450333 -2: X=0.01100000 Y=0.87700000 Z=0.40783667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.53600000 Y=0.32700000 Z=0.40653000 MULT= 3 ISPLIT= 8 -3: X=0.67300000 Y=0.20900000 Z=0.73986333 -3: X=0.79100000 Y=0.46400000 Z=0.07319667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34300000 Y=0.54200000 Z=0.07500000 MULT= 3 ISPLIT= 8 -4: X=0.45800000 Y=0.80100000 Z=0.40833333 -4: X=0.19900000 Y=0.65700000 Z=0.74166667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06700000 Y=0.37700000 Z=0.15497000 MULT= 3 ISPLIT= 8 -5: X=0.62300000 Y=0.69000000 Z=0.48830333 -5: X=0.31000000 Y=0.93300000 Z=0.82163667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.20300000 Y=0.21200000 Z=0.24367000 MULT= 3 ISPLIT= 8 -6: X=0.78800000 Y=0.99100000 Z=0.57700333 -6: X=0.00900000 Y=0.79700000 Z=0.91033667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.65900000 Y=0.11900000 Z=0.23507000 MULT= 3 ISPLIT= 8 -7: X=0.88100000 Y=0.54000000 Z=0.56840333 -7: X=0.46000000 Y=0.34100000 Z=0.90173667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12200000 Y=0.67300000 Z=0.23347000 MULT= 3 ISPLIT= 8 -8: X=0.32700000 Y=0.44900000 Z=0.56680333 -8: X=0.55100000 Y=0.87800000 Z=0.90013667 Bi NPT= 781 R0=.000005000 RMT= 2.27 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.16300000 Y=0.17200000 Z=0.98830000 MULT= 3 ISPLIT= 8 -9: X=0.82800000 Y=0.99100000 Z=0.32163333 -9: X=0.00900000 Y=0.83700000 Z=0.65496667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.49000000 Y=0.33000000 Z=0.65347000 MULT= 3 ISPLIT= 8 -10: X=0.67000000 Y=0.16000000 Z=0.98680333 -10: X=0.84000000 Y=0.51000000 Z=0.32013667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.32800000 Y=0.49800000 Z=0.31773000 MULT= 3 ISPLIT= 8 -11: X=0.50200000 Y=0.83000000 Z=0.65106333 -11: X=0.17000000 Y=0.67200000 Z=0.98439667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00100000 Y=0.33900000 Z=0.40533000 MULT= 3 ISPLIT= 8 -12: X=0.66100000 Y=0.66200000 Z=0.73866333 -12: X=0.33800000 Y=0.99900000 Z=0.07199667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.17200000 Y=0.17700000 Z=0.48740000 MULT= 3 ISPLIT= 8 -13: X=0.82300000 Y=0.99500000 Z=0.82073333 -13: X=0.00500000 Y=0.82800000 Z=0.15406667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.50100000 Y=0.32600000 Z=0.15377000 MULT= 3 ISPLIT= 8 -14: X=0.67400000 Y=0.17500000 Z=0.48710333 -14: X=0.82500000 Y=0.49900000 Z=0.82043667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.15000000 Y=0.65800000 Z=0.48640000 MULT= 3 ISPLIT= 8 -15: X=0.34200000 Y=0.49200000 Z=0.81973333 -15: X=0.50800000 Y=0.85000000 Z=0.15306667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.34100000 Y=0.00500000 Z=0.57200000 MULT= 3 ISPLIT= 8 -16: X=0.99500000 Y=0.33600000 Z=0.90533333 -16: X=0.66400000 Y=0.65900000 Z=0.23866667 Sn NPT= 781 R0=.000010000 RMT= 1.98 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.35300000 Y=0.01700000 Z=0.38123000 MULT= 3 ISPLIT= 8 -17: X=0.98300000 Y=0.33600000 Z=0.71456333 -17: X=0.66400000 Y=0.64700000 Z=0.04789667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -18: X=0.00800000 Y=0.34300000 Z=0.58107000 MULT= 3 ISPLIT= 8 -18: X=0.65700000 Y=0.66500000 Z=0.91440333 -18: X=0.33500000 Y=0.99200000 Z=0.24773667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -19: X=0.00200000 Y=0.33700000 Z=0.21737000 MULT= 3 ISPLIT= 8 -19: X=0.66300000 Y=0.66500000 Z=0.55070333 -19: X=0.33500000 Y=0.99800000 Z=0.88403667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -20: X=0.34000000 Y=0.00900000 Z=0.75183000 MULT= 3 ISPLIT= 8 -20: X=0.99100000 Y=0.33100000 Z=0.08516333 -20: X=0.66900000 Y=0.66000000 Z=0.41849667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -21: X=0.52500000 Y=0.37200000 Z=0.33223000 MULT= 3 ISPLIT= 8 -21: X=0.62800000 Y=0.15300000 Z=0.66556333 -21: X=0.84700000 Y=0.47500000 Z=0.99889667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -22: X=0.19100000 Y=0.13700000 Z=0.66787000 MULT= 3 ISPLIT= 8 -22: X=0.86300000 Y=0.05400000 Z=0.00120333 -22: X=0.94600000 Y=0.80900000 Z=0.33453667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -23: X=0.28800000 Y=0.48600000 Z=0.00220000 MULT= 3 ISPLIT= 8 -23: X=0.51400000 Y=0.80200000 Z=0.33553333 -23: X=0.19800000 Y=0.71200000 Z=0.66886667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -24: X=0.26600000 Y=0.49500000 Z=0.37383000 MULT= 3 ISPLIT= 8 -24: X=0.50500000 Y=0.77100000 Z=0.70716333 -24: X=0.22900000 Y=0.73400000 Z=0.04049667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -25: X=0.59700000 Y=0.16700000 Z=0.04060000 MULT= 3 ISPLIT= 8 -25: X=0.83300000 Y=0.43000000 Z=0.37393333 -25: X=0.57000000 Y=0.40300000 Z=0.70726667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -26: X=0.17400000 Y=0.09700000 Z=0.04050000 MULT= 3 ISPLIT= 8 -26: X=0.90300000 Y=0.07700000 Z=0.37383333 -26: X=0.92300000 Y=0.82600000 Z=0.70716667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -27: X=0.47600000 Y=0.26800000 Z=0.09880000 MULT= 3 ISPLIT= 8 -27: X=0.73200000 Y=0.20800000 Z=0.43213333 -27: X=0.79200000 Y=0.52400000 Z=0.76546667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -28: X=0.13200000 Y=0.19700000 Z=0.43403000 MULT= 3 ISPLIT= 8 -28: X=0.80300000 Y=0.93500000 Z=0.76736333 -28: X=0.06500000 Y=0.86800000 Z=0.10069667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -29: X=0.13900000 Y=0.60200000 Z=0.43333000 MULT= 3 ISPLIT= 8 -29: X=0.39800000 Y=0.53700000 Z=0.76666333 -29: X=0.46300000 Y=0.86100000 Z=0.09999667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -30: X=0.14300000 Y=0.20300000 Z=0.93180000 MULT= 3 ISPLIT= 8 -30: X=0.79700000 Y=0.94000000 Z=0.26513333 -30: X=0.06000000 Y=0.85700000 Z=0.59846667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -31: X=0.45800000 Y=0.26700000 Z=0.59987000 MULT= 3 ISPLIT= 8 -31: X=0.73300000 Y=0.19100000 Z=0.93320333 -31: X=0.80900000 Y=0.54200000 Z=0.26653667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -32: X=0.39500000 Y=0.51900000 Z=0.26613000 MULT= 3 ISPLIT= 8 -32: X=0.48100000 Y=0.87600000 Z=0.59946333 -32: X=0.12400000 Y=0.60500000 Z=0.93279667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -33: X=0.59800000 Y=0.13200000 Z=0.17077000 MULT= 3 ISPLIT= 8 -33: X=0.86800000 Y=0.46600000 Z=0.50410333 -33: X=0.53400000 Y=0.40200000 Z=0.83743667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -34: X=0.18300000 Y=0.14100000 Z=0.16377000 MULT= 3 ISPLIT= 8 -34: X=0.85900000 Y=0.04200000 Z=0.49710333 -34: X=0.95800000 Y=0.81700000 Z=0.83043667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -35: X=0.28600000 Y=0.47600000 Z=0.49840000 MULT= 3 ISPLIT= 8 -35: X=0.52400000 Y=0.81000000 Z=0.83173333 -35: X=0.19000000 Y=0.71400000 Z=0.16506667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -36: X=0.17800000 Y=0.73800000 Z=0.53980000 MULT= 3 ISPLIT= 8 -36: X=0.26200000 Y=0.44000000 Z=0.87313333 -36: X=0.56000000 Y=0.82200000 Z=0.20646667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -37: X=0.52300000 Y=0.41100000 Z=0.20557000 MULT= 3 ISPLIT= 8 -37: X=0.58900000 Y=0.11200000 Z=0.53890333 -37: X=0.88800000 Y=0.47700000 Z=0.87223667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -38: X=0.21500000 Y=0.13800000 Z=0.53920000 MULT= 3 ISPLIT= 8 -38: X=0.86200000 Y=0.07700000 Z=0.87253333 -38: X=0.92300000 Y=0.78500000 Z=0.20586667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -39: X=0.14600000 Y=0.61100000 Z=0.31480000 MULT= 3 ISPLIT= 8 -39: X=0.38900000 Y=0.53500000 Z=0.64813333 -39: X=0.46500000 Y=0.85400000 Z=0.98146667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -40: X=0.12700000 Y=0.20300000 Z=0.80967000 MULT= 3 ISPLIT= 8 -40: X=0.79700000 Y=0.92400000 Z=0.14300333 -40: X=0.07600000 Y=0.87300000 Z=0.47633667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -41: X=0.45800000 Y=0.23700000 Z=0.47313000 MULT= 3 ISPLIT= 8 -41: X=0.76300000 Y=0.22100000 Z=0.80646333 -41: X=0.77900000 Y=0.54200000 Z=0.13979667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -42: X=0.13500000 Y=0.18300000 Z=0.30980000 MULT= 3 ISPLIT= 8 -42: X=0.81700000 Y=0.95200000 Z=0.64313333 -42: X=0.04800000 Y=0.86500000 Z=0.97646667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -43: X=0.40700000 Y=0.54200000 Z=0.14260000 MULT= 3 ISPLIT= 8 -43: X=0.45800000 Y=0.86500000 Z=0.47593333 -43: X=0.13500000 Y=0.59300000 Z=0.80926667 O NPT= 781 R0=.000100000 RMT= 1.70 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 -44: X=0.71600000 Y=0.20100000 Z=0.31370000 MULT= 3 ISPLIT= 8 -44: X=0.79900000 Y=0.51500000 Z=0.64703333 -44: X=0.48500000 Y=0.28400000 Z=0.98036667 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000