P LATTICE,NONEQUIV.ATOMS 18 29 Pca21 MODE OF CALC=RELA unit=bohr 33.223464 10.384801 21.095202 90.000000 90.000000 90.000000 ATOM -1: X=0.39174000 Y=0.68320000 Z=0.35880000 MULT= 4 ISPLIT= 8 -1: X=0.60826000 Y=0.31680000 Z=0.85880000 -1: X=0.10826000 Y=0.68320000 Z=0.85880000 -1: X=0.89174000 Y=0.31680000 Z=0.35880000 I NPT= 781 R0=.000010000 RMT= 1.79 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 -2: X=0.02999000 Y=0.21680000 Z=0.10500000 MULT= 4 ISPLIT= 8 -2: X=0.97001000 Y=0.78320000 Z=0.60500000 -2: X=0.47001000 Y=0.21680000 Z=0.60500000 -2: X=0.52999000 Y=0.78320000 Z=0.10500000 I NPT= 781 R0=.000010000 RMT= 1.79 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 -3: X=0.19720000 Y=0.26960000 Z=0.37250000 MULT= 4 ISPLIT= 8 -3: X=0.80280000 Y=0.73040000 Z=0.87250000 -3: X=0.30280000 Y=0.26960000 Z=0.87250000 -3: X=0.69720000 Y=0.73040000 Z=0.37250000 I NPT= 781 R0=.000010000 RMT= 1.79 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=0.72336000 Y=0.19990000 Z=0.11900000 MULT= 4 ISPLIT= 8 -4: X=0.27664000 Y=0.80010000 Z=0.61900000 -4: X=0.77664000 Y=0.19990000 Z=0.61900000 -4: X=0.22336000 Y=0.80010000 Z=0.11900000 I NPT= 781 R0=.000010000 RMT= 1.79 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=0.55943000 Y=0.22400000 Z=0.34660000 MULT= 4 ISPLIT= 8 -5: X=0.44057000 Y=0.77600000 Z=0.84660000 -5: X=0.94057000 Y=0.22400000 Z=0.84660000 -5: X=0.05943000 Y=0.77600000 Z=0.34660000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.38807000 Y=0.27070000 Z=0.12870000 MULT= 4 ISPLIT= 8 -6: X=0.61193000 Y=0.72930000 Z=0.62870000 -6: X=0.11193000 Y=0.27070000 Z=0.62870000 -6: X=0.88807000 Y=0.72930000 Z=0.12870000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32530000 Y=0.47000000 Z=0.29400000 MULT= 4 ISPLIT= 8 -7: X=0.67470000 Y=0.53000000 Z=0.79400000 -7: X=0.17470000 Y=0.47000000 Z=0.79400000 -7: X=0.82530000 Y=0.53000000 Z=0.29400000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.11200000 Y=0.55700000 Z=0.01000000 MULT= 4 ISPLIT= 8 -8: X=0.88800000 Y=0.44300000 Z=0.51000000 -8: X=0.38800000 Y=0.55700000 Z=0.51000000 -8: X=0.61200000 Y=0.44300000 Z=0.01000000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.48000000 Y=0.53500000 Z=0.30400000 MULT= 4 ISPLIT= 8 -9: X=0.52000000 Y=0.46500000 Z=0.80400000 -9: X=0.02000000 Y=0.53500000 Z=0.80400000 -9: X=0.98000000 Y=0.46500000 Z=0.30400000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.45440000 Y=0.06500000 Z=0.46400000 MULT= 4 ISPLIT= 8 -10: X=0.54560000 Y=0.93500000 Z=0.96400000 -10: X=0.04560000 Y=0.06500000 Z=0.96400000 -10: X=0.95440000 Y=0.93500000 Z=0.46400000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -11: X=0.48390000 Y=0.02700000 Z=0.19600000 MULT= 4 ISPLIT= 8 -11: X=0.51610000 Y=0.97300000 Z=0.69600000 -11: X=0.01610000 Y=0.02700000 Z=0.69600000 -11: X=0.98390000 Y=0.97300000 Z=0.19600000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -12: X=0.44640000 Y=0.62300000 Z=0.05200000 MULT= 4 ISPLIT= 8 -12: X=0.55360000 Y=0.37700000 Z=0.55200000 -12: X=0.05360000 Y=0.62300000 Z=0.55200000 -12: X=0.94640000 Y=0.37700000 Z=0.05200000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -13: X=0.15150000 Y=0.51500000 Z=0.29900000 MULT= 4 ISPLIT= 8 -13: X=0.84850000 Y=0.48500000 Z=0.79900000 -13: X=0.34850000 Y=0.51500000 Z=0.79900000 -13: X=0.65150000 Y=0.48500000 Z=0.29900000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -14: X=0.11170000 Y=0.11000000 Z=0.43800000 MULT= 4 ISPLIT= 8 -14: X=0.88830000 Y=0.89000000 Z=0.93800000 -14: X=0.38830000 Y=0.11000000 Z=0.93800000 -14: X=0.61170000 Y=0.89000000 Z=0.43800000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -15: X=0.29210000 Y=0.42000000 Z=0.02100000 MULT= 4 ISPLIT= 8 -15: X=0.70790000 Y=0.58000000 Z=0.52100000 -15: X=0.20790000 Y=0.42000000 Z=0.52100000 -15: X=0.79210000 Y=0.58000000 Z=0.02100000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -16: X=0.80550000 Y=0.03000000 Z=0.18800000 MULT= 4 ISPLIT= 8 -16: X=0.19450000 Y=0.97000000 Z=0.68800000 -16: X=0.69450000 Y=0.03000000 Z=0.68800000 -16: X=0.30550000 Y=0.97000000 Z=0.18800000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -17: X=0.64810000 Y=0.00800000 Z=0.19400000 MULT= 4 ISPLIT= 8 -17: X=0.35190000 Y=0.99200000 Z=0.69400000 -17: X=0.85190000 Y=0.00800000 Z=0.69400000 -17: X=0.14810000 Y=0.99200000 Z=0.19400000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -18: X=0.77770000 Y=0.08200000 Z=0.46700000 MULT= 4 ISPLIT= 8 -18: X=0.22230000 Y=0.91800000 Z=0.96700000 -18: X=0.72230000 Y=0.08200000 Z=0.96700000 -18: X=0.27770000 Y=0.91800000 Z=0.46700000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000