P LATTICE,NONEQUIV.ATOMS 19 19 P212121 MODE OF CALC=RELA unit=bohr 10.739503 23.421266 31.839996 90.000000 90.000000 90.000000 ATOM -1: X=0.22775000 Y=0.01232000 Z=0.79730000 MULT= 4 ISPLIT= 8 -1: X=0.27225000 Y=0.98768000 Z=0.29730000 -1: X=0.72775000 Y=0.48768000 Z=0.20270000 -1: X=0.77225000 Y=0.51232000 Z=0.70270000 Bi NPT= 781 R0=.000005000 RMT= 2.28 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=0.28399000 Y=0.34412000 Z=0.32502000 MULT= 4 ISPLIT= 8 -2: X=0.21601000 Y=0.65588000 Z=0.82502000 -2: X=0.78399000 Y=0.15588000 Z=0.67498000 -2: X=0.71601000 Y=0.84412000 Z=0.17498000 Bi NPT= 781 R0=.000005000 RMT= 2.28 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=0.12024000 Y=0.04698000 Z=0.07240000 MULT= 4 ISPLIT= 8 -3: X=0.37976000 Y=0.95302000 Z=0.57240000 -3: X=0.62024000 Y=0.45302000 Z=0.92760000 -3: X=0.87976000 Y=0.54698000 Z=0.42760000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23604000 Y=0.33246000 Z=0.08849000 MULT= 4 ISPLIT= 8 -4: X=0.26396000 Y=0.66754000 Z=0.58849000 -4: X=0.73604000 Y=0.16754000 Z=0.91151000 -4: X=0.76396000 Y=0.83246000 Z=0.41151000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.68875000 Y=0.17209000 Z=0.23534000 MULT= 4 ISPLIT= 8 -5: X=0.81125000 Y=0.82791000 Z=0.73534000 -5: X=0.18875000 Y=0.32791000 Z=0.76466000 -5: X=0.31125000 Y=0.67209000 Z=0.26466000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06043000 Y=0.64050000 Z=0.02999000 MULT= 4 ISPLIT= 8 -6: X=0.43957000 Y=0.35950000 Z=0.52999000 -6: X=0.56043000 Y=0.85950000 Z=0.97001000 -6: X=0.93957000 Y=0.14050000 Z=0.47001000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06340000 Y=0.66420000 Z=0.44240000 MULT= 4 ISPLIT= 8 -7: X=0.43660000 Y=0.33580000 Z=0.94240000 -7: X=0.56340000 Y=0.83580000 Z=0.55760000 -7: X=0.93660000 Y=0.16420000 Z=0.05760000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.03690000 Y=0.00660000 Z=0.44210000 MULT= 4 ISPLIT= 8 -8: X=0.46310000 Y=0.99340000 Z=0.94210000 -8: X=0.53690000 Y=0.49340000 Z=0.55790000 -8: X=0.96310000 Y=0.50660000 Z=0.05790000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.62960000 Y=0.33540000 Z=0.26230000 MULT= 4 ISPLIT= 8 -9: X=0.87040000 Y=0.66460000 Z=0.76230000 -9: X=0.12960000 Y=0.16460000 Z=0.73770000 -9: X=0.37040000 Y=0.83540000 Z=0.23770000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -10: X=0.19640000 Y=0.21580000 Z=0.44070000 MULT= 4 ISPLIT= 8 -10: X=0.30360000 Y=0.78420000 Z=0.94070000 -10: X=0.69640000 Y=0.28420000 Z=0.55930000 -10: X=0.80360000 Y=0.71580000 Z=0.05930000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -11: X=0.10120000 Y=0.65520000 Z=0.18510000 MULT= 4 ISPLIT= 8 -11: X=0.39880000 Y=0.34480000 Z=0.68510000 -11: X=0.60120000 Y=0.84480000 Z=0.81490000 -11: X=0.89880000 Y=0.15520000 Z=0.31490000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -12: X=0.41330000 Y=0.16880000 Z=0.29750000 MULT= 4 ISPLIT= 8 -12: X=0.08670000 Y=0.83120000 Z=0.79750000 -12: X=0.91330000 Y=0.33120000 Z=0.70250000 -12: X=0.58670000 Y=0.66880000 Z=0.20250000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -13: X=0.08180000 Y=0.03700000 Z=0.18040000 MULT= 4 ISPLIT= 8 -13: X=0.41820000 Y=0.96300000 Z=0.68040000 -13: X=0.58180000 Y=0.46300000 Z=0.81960000 -13: X=0.91820000 Y=0.53700000 Z=0.31960000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -14: X=0.08670000 Y=0.34390000 Z=0.18360000 MULT= 4 ISPLIT= 8 -14: X=0.41330000 Y=0.65610000 Z=0.68360000 -14: X=0.58670000 Y=0.15610000 Z=0.81640000 -14: X=0.91330000 Y=0.84390000 Z=0.31640000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -15: X=0.04160000 Y=0.13200000 Z=0.57620000 MULT= 4 ISPLIT= 8 -15: X=0.45840000 Y=0.86800000 Z=0.07620000 -15: X=0.54160000 Y=0.36800000 Z=0.42380000 -15: X=0.95840000 Y=0.63200000 Z=0.92380000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -16: X=0.47140000 Y=0.43170000 Z=0.10130000 MULT= 4 ISPLIT= 8 -16: X=0.02860000 Y=0.56830000 Z=0.60130000 -16: X=0.97140000 Y=0.06830000 Z=0.89870000 -16: X=0.52860000 Y=0.93170000 Z=0.39870000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -17: X=0.59680000 Y=0.01840000 Z=0.22490000 MULT= 4 ISPLIT= 8 -17: X=0.90320000 Y=0.98160000 Z=0.72490000 -17: X=0.09680000 Y=0.48160000 Z=0.77510000 -17: X=0.40320000 Y=0.51840000 Z=0.27510000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.08610000 Y=0.44180000 Z=0.45020000 MULT= 4 ISPLIT= 8 -18: X=0.41390000 Y=0.55820000 Z=0.95020000 -18: X=0.58610000 Y=0.05820000 Z=0.54980000 -18: X=0.91390000 Y=0.94180000 Z=0.04980000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.40370000 Y=0.21190000 Z=0.10820000 MULT= 4 ISPLIT= 8 -19: X=0.09630000 Y=0.78810000 Z=0.60820000 -19: X=0.90370000 Y=0.28810000 Z=0.89180000 -19: X=0.59630000 Y=0.71190000 Z=0.39180000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000