P LATTICE,NONEQUIV.ATOMS 19 29 Pca21 MODE OF CALC=RELA unit=bohr 17.661380 24.162038 17.757756 90.000000 90.000000 90.000000 ATOM -1: X=0.17525000 Y=0.24185000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.82475000 Y=0.75815000 Z=0.75000000 -1: X=0.32475000 Y=0.24185000 Z=0.75000000 -1: X=0.67525000 Y=0.75815000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 1.83 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.53535000 Y=0.12057000 Z=0.46680000 MULT= 4 ISPLIT= 8 -2: X=0.46465000 Y=0.87943000 Z=0.96680000 -2: X=0.96465000 Y=0.12057000 Z=0.96680000 -2: X=0.03535000 Y=0.87943000 Z=0.46680000 Xe NPT= 781 R0=.000010000 RMT= 1.61 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01278000 Y=0.61330000 Z=0.02620000 MULT= 4 ISPLIT= 8 -3: X=0.98722000 Y=0.38670000 Z=0.52620000 -3: X=0.48722000 Y=0.61330000 Z=0.52620000 -3: X=0.51278000 Y=0.38670000 Z=0.02620000 Xe NPT= 781 R0=.000010000 RMT= 1.61 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03940000 Y=0.28650000 Z=0.11200000 MULT= 4 ISPLIT= 8 -4: X=0.96060000 Y=0.71350000 Z=0.61200000 -4: X=0.46060000 Y=0.28650000 Z=0.61200000 -4: X=0.53940000 Y=0.71350000 Z=0.11200000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -5: X=0.02680000 Y=0.21450000 Z=0.37650000 MULT= 4 ISPLIT= 8 -5: X=0.97320000 Y=0.78550000 Z=0.87650000 -5: X=0.47320000 Y=0.21450000 Z=0.87650000 -5: X=0.52680000 Y=0.78550000 Z=0.37650000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.32610000 Y=0.27200000 Z=0.12040000 MULT= 4 ISPLIT= 8 -6: X=0.67390000 Y=0.72800000 Z=0.62040000 -6: X=0.17390000 Y=0.27200000 Z=0.62040000 -6: X=0.82610000 Y=0.72800000 Z=0.12040000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.31010000 Y=0.19170000 Z=0.38500000 MULT= 4 ISPLIT= 8 -7: X=0.68990000 Y=0.80830000 Z=0.88500000 -7: X=0.18990000 Y=0.19170000 Z=0.88500000 -7: X=0.81010000 Y=0.80830000 Z=0.38500000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.15550000 Y=0.10850000 Z=0.16480000 MULT= 4 ISPLIT= 8 -8: X=0.84450000 Y=0.89150000 Z=0.66480000 -8: X=0.34450000 Y=0.10850000 Z=0.66480000 -8: X=0.65550000 Y=0.89150000 Z=0.16480000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.18090000 Y=0.37670000 Z=0.33410000 MULT= 4 ISPLIT= 8 -9: X=0.81910000 Y=0.62330000 Z=0.83410000 -9: X=0.31910000 Y=0.37670000 Z=0.83410000 -9: X=0.68090000 Y=0.62330000 Z=0.33410000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.50800000 Y=0.01710000 Z=0.00100000 MULT= 4 ISPLIT= 8 -10: X=0.49200000 Y=0.98290000 Z=0.50100000 -10: X=0.99200000 Y=0.01710000 Z=0.50100000 -10: X=0.00800000 Y=0.98290000 Z=0.00100000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.70480000 Y=0.06340000 Z=0.41700000 MULT= 4 ISPLIT= 8 -11: X=0.29520000 Y=0.93660000 Z=0.91700000 -11: X=0.79520000 Y=0.06340000 Z=0.91700000 -11: X=0.20480000 Y=0.93660000 Z=0.41700000 F NPT= 781 R0=.000100000 RMT= 1.66 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=0.86520000 Y=0.12410000 Z=0.13680000 MULT= 4 ISPLIT= 8 -12: X=0.13480000 Y=0.87590000 Z=0.63680000 -12: X=0.63480000 Y=0.12410000 Z=0.63680000 -12: X=0.36520000 Y=0.87590000 Z=0.13680000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -13: X=0.62890000 Y=0.23760000 Z=0.40100000 MULT= 4 ISPLIT= 8 -13: X=0.37110000 Y=0.76240000 Z=0.90100000 -13: X=0.87110000 Y=0.23760000 Z=0.90100000 -13: X=0.12890000 Y=0.76240000 Z=0.40100000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -14: X=0.50490000 Y=0.08690000 Z=0.27910000 MULT= 4 ISPLIT= 8 -14: X=0.49510000 Y=0.91310000 Z=0.77910000 -14: X=0.99510000 Y=0.08690000 Z=0.77910000 -14: X=0.00490000 Y=0.91310000 Z=0.27910000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -15: X=0.16580000 Y=0.53420000 Z=0.07880000 MULT= 4 ISPLIT= 8 -15: X=0.83420000 Y=0.46580000 Z=0.57880000 -15: X=0.33420000 Y=0.53420000 Z=0.57880000 -15: X=0.66580000 Y=0.46580000 Z=0.07880000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -16: X=0.05400000 Y=0.51800000 Z=0.48100000 MULT= 4 ISPLIT= 8 -16: X=0.94600000 Y=0.48200000 Z=0.98100000 -16: X=0.44600000 Y=0.51800000 Z=0.98100000 -16: X=0.55400000 Y=0.48200000 Z=0.48100000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -17: X=0.63010000 Y=0.28360000 Z=0.09870000 MULT= 4 ISPLIT= 8 -17: X=0.36990000 Y=0.71640000 Z=0.59870000 -17: X=0.86990000 Y=0.28360000 Z=0.59870000 -17: X=0.13010000 Y=0.71640000 Z=0.09870000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -18: X=0.46690000 Y=0.42160000 Z=0.21200000 MULT= 4 ISPLIT= 8 -18: X=0.53310000 Y=0.57840000 Z=0.71200000 -18: X=0.03310000 Y=0.42160000 Z=0.71200000 -18: X=0.96690000 Y=0.57840000 Z=0.21200000 F NPT= 781 R0=.000100000 RMT= 1.66 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 -19: X=0.38120000 Y=0.61030000 Z=0.36190000 MULT= 4 ISPLIT= 8 -19: X=0.61880000 Y=0.38970000 Z=0.86190000 -19: X=0.11880000 Y=0.61030000 Z=0.86190000 -19: X=0.88120000 Y=0.38970000 Z=0.36190000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000