P LATTICE,NONEQUIV.ATOMS 17 29 Pca21 MODE OF CALC=RELA unit=bohr 26.291760 15.097022 34.633011 90.000000 90.000000 90.000000 ATOM -1: X=0.37581000 Y=0.77648000 Z=0.21320000 MULT= 4 ISPLIT= 8 -1: X=0.62419000 Y=0.22352000 Z=0.71320000 -1: X=0.12419000 Y=0.77648000 Z=0.71320000 -1: X=0.87581000 Y=0.22352000 Z=0.21320000 Ta NPT= 781 R0=.000005000 RMT= 2.30 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.57610000 Y=0.26404000 Z=0.52756000 MULT= 4 ISPLIT= 8 -2: X=0.42390000 Y=0.73596000 Z=0.02756000 -2: X=0.92390000 Y=0.26404000 Z=0.02756000 -2: X=0.07610000 Y=0.73596000 Z=0.52756000 Ta NPT= 781 R0=.000005000 RMT= 2.30 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20897000 Y=0.18895000 Z=0.12141000 MULT= 4 ISPLIT= 8 -3: X=0.79103000 Y=0.81105000 Z=0.62141000 -3: X=0.29103000 Y=0.18895000 Z=0.62141000 -3: X=0.70897000 Y=0.81105000 Z=0.12141000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.54575000 Y=0.19735000 Z=0.27095000 MULT= 4 ISPLIT= 8 -4: X=0.45425000 Y=0.80265000 Z=0.77095000 -4: X=0.95425000 Y=0.19735000 Z=0.77095000 -4: X=0.04575000 Y=0.80265000 Z=0.27095000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.42667000 Y=0.81604000 Z=0.47169000 MULT= 4 ISPLIT= 8 -5: X=0.57333000 Y=0.18396000 Z=0.97169000 -5: X=0.07333000 Y=0.81604000 Z=0.97169000 -5: X=0.92667000 Y=0.18396000 Z=0.47169000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23379000 Y=0.33872000 Z=0.37193000 MULT= 4 ISPLIT= 8 -6: X=0.76621000 Y=0.66128000 Z=0.87193000 -6: X=0.26621000 Y=0.33872000 Z=0.87193000 -6: X=0.73379000 Y=0.66128000 Z=0.37193000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.81190000 Y=0.01760000 Z=0.27990000 MULT= 4 ISPLIT= 8 -7: X=0.18810000 Y=0.98240000 Z=0.77990000 -7: X=0.68810000 Y=0.01760000 Z=0.77990000 -7: X=0.31190000 Y=0.98240000 Z=0.27990000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.24220000 Y=0.58130000 Z=0.19820000 MULT= 4 ISPLIT= 8 -8: X=0.75780000 Y=0.41870000 Z=0.69820000 -8: X=0.25780000 Y=0.58130000 Z=0.69820000 -8: X=0.74220000 Y=0.41870000 Z=0.19820000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.75370000 Y=0.24620000 Z=0.11400000 MULT= 4 ISPLIT= 8 -9: X=0.24630000 Y=0.75380000 Z=0.61400000 -9: X=0.74630000 Y=0.24620000 Z=0.61400000 -9: X=0.25370000 Y=0.75380000 Z=0.11400000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.53860000 Y=0.04840000 Z=0.62160000 MULT= 4 ISPLIT= 8 -10: X=0.46140000 Y=0.95160000 Z=0.12160000 -10: X=0.96140000 Y=0.04840000 Z=0.12160000 -10: X=0.03860000 Y=0.95160000 Z=0.62160000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.43140000 Y=0.58680000 Z=0.31200000 MULT= 4 ISPLIT= 8 -11: X=0.56860000 Y=0.41320000 Z=0.81200000 -11: X=0.06860000 Y=0.58680000 Z=0.81200000 -11: X=0.93140000 Y=0.41320000 Z=0.31200000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.03530000 Y=0.25800000 Z=0.26770000 MULT= 4 ISPLIT= 8 -12: X=0.96470000 Y=0.74200000 Z=0.76770000 -12: X=0.46470000 Y=0.25800000 Z=0.76770000 -12: X=0.53530000 Y=0.74200000 Z=0.26770000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.38960000 Y=0.43730000 Z=0.04120000 MULT= 4 ISPLIT= 8 -13: X=0.61040000 Y=0.56270000 Z=0.54120000 -13: X=0.11040000 Y=0.43730000 Z=0.54120000 -13: X=0.88960000 Y=0.56270000 Z=0.04120000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.66960000 Y=0.03480000 Z=0.47270000 MULT= 4 ISPLIT= 8 -14: X=0.33040000 Y=0.96520000 Z=0.97270000 -14: X=0.83040000 Y=0.03480000 Z=0.97270000 -14: X=0.16960000 Y=0.96520000 Z=0.47270000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.69060000 Y=0.26660000 Z=0.42490000 MULT= 4 ISPLIT= 8 -15: X=0.30940000 Y=0.73340000 Z=0.92490000 -15: X=0.80940000 Y=0.26660000 Z=0.92490000 -15: X=0.19060000 Y=0.73340000 Z=0.42490000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.47110000 Y=0.53650000 Z=0.12600000 MULT= 4 ISPLIT= 8 -16: X=0.52890000 Y=0.46350000 Z=0.62600000 -16: X=0.02890000 Y=0.53650000 Z=0.62600000 -16: X=0.97110000 Y=0.46350000 Z=0.12600000 S NPT= 781 R0=.000100000 RMT= 1.88 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=0.44030000 Y=0.25910000 Z=0.46370000 MULT= 4 ISPLIT= 8 -17: X=0.55970000 Y=0.74090000 Z=0.96370000 -17: X=0.05970000 Y=0.25910000 Z=0.96370000 -17: X=0.94030000 Y=0.74090000 Z=0.46370000 S NPT= 781 R0=.000100000 RMT= 1.88 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000