P LATTICE,NONEQUIV.ATOMS 17 29 Pca21 MODE OF CALC=RELA unit=bohr 24.768640 14.118144 33.950820 90.000000 90.000000 90.000000 ATOM -1: X=0.38350000 Y=0.79180000 Z=0.21330000 MULT= 4 ISPLIT= 8 -1: X=0.61650000 Y=0.20820000 Z=0.71330000 -1: X=0.11650000 Y=0.79180000 Z=0.71330000 -1: X=0.88350000 Y=0.20820000 Z=0.21330000 Nb NPT= 781 R0=.000010000 RMT= 2.20 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.55890000 Y=0.25900000 Z=0.52470000 MULT= 4 ISPLIT= 8 -2: X=0.44110000 Y=0.74100000 Z=0.02470000 -2: X=0.94110000 Y=0.25900000 Z=0.02470000 -2: X=0.05890000 Y=0.74100000 Z=0.52470000 Nb NPT= 781 R0=.000010000 RMT= 2.20 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21960000 Y=0.19500000 Z=0.11930000 MULT= 4 ISPLIT= 8 -3: X=0.78040000 Y=0.80500000 Z=0.61930000 -3: X=0.28040000 Y=0.19500000 Z=0.61930000 -3: X=0.71960000 Y=0.80500000 Z=0.11930000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -4: X=0.54520000 Y=0.20980000 Z=0.26600000 MULT= 4 ISPLIT= 8 -4: X=0.45480000 Y=0.79020000 Z=0.76600000 -4: X=0.95480000 Y=0.20980000 Z=0.76600000 -4: X=0.04520000 Y=0.79020000 Z=0.26600000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -5: X=0.41320000 Y=0.82100000 Z=0.46850000 MULT= 4 ISPLIT= 8 -5: X=0.58680000 Y=0.17900000 Z=0.96850000 -5: X=0.08680000 Y=0.82100000 Z=0.96850000 -5: X=0.91320000 Y=0.17900000 Z=0.46850000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -6: X=0.22970000 Y=0.34650000 Z=0.37210000 MULT= 4 ISPLIT= 8 -6: X=0.77030000 Y=0.65350000 Z=0.87210000 -6: X=0.27030000 Y=0.34650000 Z=0.87210000 -6: X=0.72970000 Y=0.65350000 Z=0.37210000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -7: X=0.51900000 Y=0.02610000 Z=0.62050000 MULT= 4 ISPLIT= 8 -7: X=0.48100000 Y=0.97390000 Z=0.12050000 -7: X=0.98100000 Y=0.02610000 Z=0.12050000 -7: X=0.01900000 Y=0.97390000 Z=0.62050000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.75730000 Y=0.23850000 Z=0.11000000 MULT= 4 ISPLIT= 8 -8: X=0.24270000 Y=0.76150000 Z=0.61000000 -8: X=0.74270000 Y=0.23850000 Z=0.61000000 -8: X=0.25730000 Y=0.76150000 Z=0.11000000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24080000 Y=0.58260000 Z=0.19650000 MULT= 4 ISPLIT= 8 -9: X=0.75920000 Y=0.41740000 Z=0.69650000 -9: X=0.25920000 Y=0.58260000 Z=0.69650000 -9: X=0.74080000 Y=0.41740000 Z=0.19650000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.31470000 Y=0.01520000 Z=0.27760000 MULT= 4 ISPLIT= 8 -10: X=0.68530000 Y=0.98480000 Z=0.77760000 -10: X=0.18530000 Y=0.01520000 Z=0.77760000 -10: X=0.81470000 Y=0.98480000 Z=0.27760000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.44290000 Y=0.59360000 Z=0.31760000 MULT= 4 ISPLIT= 8 -11: X=0.55710000 Y=0.40640000 Z=0.81760000 -11: X=0.05710000 Y=0.59360000 Z=0.81760000 -11: X=0.94290000 Y=0.40640000 Z=0.31760000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.05130000 Y=0.24310000 Z=0.26980000 MULT= 4 ISPLIT= 8 -12: X=0.94870000 Y=0.75690000 Z=0.76980000 -12: X=0.44870000 Y=0.24310000 Z=0.76980000 -12: X=0.55130000 Y=0.75690000 Z=0.26980000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.40370000 Y=0.41940000 Z=0.03810000 MULT= 4 ISPLIT= 8 -13: X=0.59630000 Y=0.58060000 Z=0.53810000 -13: X=0.09630000 Y=0.41940000 Z=0.53810000 -13: X=0.90370000 Y=0.58060000 Z=0.03810000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.48610000 Y=0.52820000 Z=0.12590000 MULT= 4 ISPLIT= 8 -14: X=0.51390000 Y=0.47180000 Z=0.62590000 -14: X=0.01390000 Y=0.52820000 Z=0.62590000 -14: X=0.98610000 Y=0.47180000 Z=0.12590000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.65870000 Y=0.01430000 Z=0.46870000 MULT= 4 ISPLIT= 8 -15: X=0.34130000 Y=0.98570000 Z=0.96870000 -15: X=0.84130000 Y=0.01430000 Z=0.96870000 -15: X=0.15870000 Y=0.98570000 Z=0.46870000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.67900000 Y=0.25970000 Z=0.41720000 MULT= 4 ISPLIT= 8 -16: X=0.32100000 Y=0.74030000 Z=0.91720000 -16: X=0.82100000 Y=0.25970000 Z=0.91720000 -16: X=0.17900000 Y=0.74030000 Z=0.41720000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.41600000 Y=0.25600000 Z=0.46240000 MULT= 4 ISPLIT= 8 -17: X=0.58400000 Y=0.74400000 Z=0.96240000 -17: X=0.08400000 Y=0.25600000 Z=0.96240000 -17: X=0.91600000 Y=0.74400000 Z=0.46240000 S NPT= 781 R0=.000100000 RMT= 1.90 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000