P LATTICE,NONEQUIV.ATOMS 12 29 Pca21 MODE OF CALC=RELA unit=bohr 32.000622 10.419950 17.876809 90.000000 90.000000 90.000000 ATOM -1: X=0.12985000 Y=0.15520000 Z=0.10000000 MULT= 4 ISPLIT= 8 -1: X=0.87015000 Y=0.84480000 Z=0.60000000 -1: X=0.37015000 Y=0.15520000 Z=0.60000000 -1: X=0.62985000 Y=0.84480000 Z=0.10000000 W NPT= 781 R0=.000005000 RMT= 1.74 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15255000 Y=0.46020000 Z=0.49450000 MULT= 4 ISPLIT= 8 -2: X=0.84745000 Y=0.53980000 Z=0.99450000 -2: X=0.34745000 Y=0.46020000 Z=0.99450000 -2: X=0.65255000 Y=0.53980000 Z=0.49450000 W NPT= 781 R0=.000005000 RMT= 1.74 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.03000000 Y=0.00600000 Z=0.19200000 MULT= 4 ISPLIT= 8 -3: X=0.97000000 Y=0.99400000 Z=0.69200000 -3: X=0.47000000 Y=0.00600000 Z=0.69200000 -3: X=0.53000000 Y=0.99400000 Z=0.19200000 S NPT= 781 R0=.000100000 RMT= 1.74 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 -4: X=0.36070000 Y=0.58900000 Z=0.19800000 MULT= 4 ISPLIT= 8 -4: X=0.63930000 Y=0.41100000 Z=0.69800000 -4: X=0.13930000 Y=0.58900000 Z=0.69800000 -4: X=0.86070000 Y=0.41100000 Z=0.19800000 S NPT= 781 R0=.000100000 RMT= 1.74 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 -5: X=0.37900000 Y=0.07700000 Z=0.42000000 MULT= 4 ISPLIT= 8 -5: X=0.62100000 Y=0.92300000 Z=0.92000000 -5: X=0.12100000 Y=0.07700000 Z=0.92000000 -5: X=0.87900000 Y=0.92300000 Z=0.42000000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09500000 Y=0.46900000 Z=0.05000000 MULT= 4 ISPLIT= 8 -6: X=0.90500000 Y=0.53100000 Z=0.55000000 -6: X=0.40500000 Y=0.46900000 Z=0.55000000 -6: X=0.59500000 Y=0.53100000 Z=0.05000000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.70660000 Y=0.08000000 Z=0.13400000 MULT= 4 ISPLIT= 8 -7: X=0.29340000 Y=0.92000000 Z=0.63400000 -7: X=0.79340000 Y=0.08000000 Z=0.63400000 -7: X=0.20660000 Y=0.92000000 Z=0.13400000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.20400000 Y=0.72000000 Z=0.40700000 MULT= 4 ISPLIT= 8 -8: X=0.79600000 Y=0.28000000 Z=0.90700000 -8: X=0.29600000 Y=0.72000000 Z=0.90700000 -8: X=0.70400000 Y=0.28000000 Z=0.40700000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.38800000 Y=0.15000000 Z=0.01500000 MULT= 4 ISPLIT= 8 -9: X=0.61200000 Y=0.85000000 Z=0.51500000 -9: X=0.11200000 Y=0.15000000 Z=0.51500000 -9: X=0.88800000 Y=0.85000000 Z=0.01500000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.06000000 Y=0.55000000 Z=0.40800000 MULT= 4 ISPLIT= 8 -10: X=0.94000000 Y=0.45000000 Z=0.90800000 -10: X=0.44000000 Y=0.55000000 Z=0.90800000 -10: X=0.56000000 Y=0.45000000 Z=0.40800000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.24400000 Y=0.31800000 Z=0.01200000 MULT= 4 ISPLIT= 8 -11: X=0.75600000 Y=0.68200000 Z=0.51200000 -11: X=0.25600000 Y=0.31800000 Z=0.51200000 -11: X=0.74400000 Y=0.68200000 Z=0.01200000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.17500000 Y=0.30800000 Z=0.26300000 MULT= 4 ISPLIT= 8 -12: X=0.82500000 Y=0.69200000 Z=0.76300000 -12: X=0.32500000 Y=0.30800000 Z=0.76300000 -12: X=0.67500000 Y=0.69200000 Z=0.26300000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000