P LATTICE,NONEQUIV.ATOMS 10 29 Pca21 MODE OF CALC=RELA unit=bohr 28.667145 13.728860 10.933955 90.000000 90.000000 90.000000 ATOM -1: X=0.29624000 Y=0.60770000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.70376000 Y=0.39230000 Z=0.50000000 -1: X=0.20376000 Y=0.60770000 Z=0.50000000 -1: X=0.79624000 Y=0.39230000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.40 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29357000 Y=0.12960000 Z=0.00680000 MULT= 4 ISPLIT= 8 -2: X=0.70643000 Y=0.87040000 Z=0.50680000 -2: X=0.20643000 Y=0.12960000 Z=0.50680000 -2: X=0.79357000 Y=0.87040000 Z=0.00680000 Ag NPT= 781 R0=.000010000 RMT= 2.40 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.91146000 Y=0.13090000 Z=0.39690000 MULT= 4 ISPLIT= 8 -3: X=0.08854000 Y=0.86910000 Z=0.89690000 -3: X=0.58854000 Y=0.13090000 Z=0.89690000 -3: X=0.41146000 Y=0.86910000 Z=0.39690000 I NPT= 781 R0=.000010000 RMT= 1.80 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=0.41018000 Y=0.36470000 Z=0.47870000 MULT= 4 ISPLIT= 8 -4: X=0.58982000 Y=0.63530000 Z=0.97870000 -4: X=0.08982000 Y=0.36470000 Z=0.97870000 -4: X=0.91018000 Y=0.63530000 Z=0.47870000 I NPT= 781 R0=.000010000 RMT= 1.80 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=0.10840000 Y=0.56000000 Z=0.17900000 MULT= 4 ISPLIT= 8 -5: X=0.89160000 Y=0.44000000 Z=0.67900000 -5: X=0.39160000 Y=0.56000000 Z=0.67900000 -5: X=0.60840000 Y=0.44000000 Z=0.17900000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -6: X=0.43590000 Y=0.67600000 Z=0.20900000 MULT= 4 ISPLIT= 8 -6: X=0.56410000 Y=0.32400000 Z=0.70900000 -6: X=0.06410000 Y=0.67600000 Z=0.70900000 -6: X=0.93590000 Y=0.32400000 Z=0.20900000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -7: X=0.11860000 Y=0.17100000 Z=0.17100000 MULT= 4 ISPLIT= 8 -7: X=0.88140000 Y=0.82900000 Z=0.67100000 -7: X=0.38140000 Y=0.17100000 Z=0.67100000 -7: X=0.61860000 Y=0.82900000 Z=0.17100000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.43520000 Y=0.05800000 Z=0.20900000 MULT= 4 ISPLIT= 8 -8: X=0.56480000 Y=0.94200000 Z=0.70900000 -8: X=0.06480000 Y=0.05800000 Z=0.70900000 -8: X=0.93520000 Y=0.94200000 Z=0.20900000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.79310000 Y=0.13500000 Z=0.35500000 MULT= 4 ISPLIT= 8 -9: X=0.20690000 Y=0.86500000 Z=0.85500000 -9: X=0.70690000 Y=0.13500000 Z=0.85500000 -9: X=0.29310000 Y=0.86500000 Z=0.35500000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.30570000 Y=0.37300000 Z=0.33100000 MULT= 4 ISPLIT= 8 -10: X=0.69430000 Y=0.62700000 Z=0.83100000 -10: X=0.19430000 Y=0.37300000 Z=0.83100000 -10: X=0.80570000 Y=0.62700000 Z=0.33100000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000