P LATTICE,NONEQUIV.ATOMS 16 29 Pca21 MODE OF CALC=RELA unit=bohr 20.662266 10.285779 29.447602 90.000000 90.000000 90.000000 ATOM -1: X=0.48390000 Y=0.49750000 Z=0.06600000 MULT= 4 ISPLIT= 8 -1: X=0.51610000 Y=0.50250000 Z=0.56600000 -1: X=0.01610000 Y=0.49750000 Z=0.56600000 -1: X=0.98390000 Y=0.50250000 Z=0.06600000 K NPT= 781 R0=.000050000 RMT= 2.44 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23790000 Y=0.54980000 Z=0.18470000 MULT= 4 ISPLIT= 8 -2: X=0.76210000 Y=0.45020000 Z=0.68470000 -2: X=0.26210000 Y=0.54980000 Z=0.68470000 -2: X=0.73790000 Y=0.45020000 Z=0.18470000 K NPT= 781 R0=.000050000 RMT= 2.44 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51610000 Y=0.00250000 Z=0.93400000 MULT= 4 ISPLIT= 8 -3: X=0.48390000 Y=0.99750000 Z=0.43400000 -3: X=0.98390000 Y=0.00250000 Z=0.43400000 -3: X=0.01610000 Y=0.99750000 Z=0.93400000 K NPT= 781 R0=.000050000 RMT= 2.44 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23790000 Y=0.04980000 Z=0.31530000 MULT= 4 ISPLIT= 8 -4: X=0.76210000 Y=0.95020000 Z=0.81530000 -4: X=0.26210000 Y=0.04980000 Z=0.81530000 -4: X=0.73790000 Y=0.95020000 Z=0.31530000 K NPT= 781 R0=.000050000 RMT= 2.44 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.49120000 Y=0.01010000 Z=0.19060000 MULT= 4 ISPLIT= 8 -5: X=0.50880000 Y=0.98990000 Z=0.69060000 -5: X=0.00880000 Y=0.01010000 Z=0.69060000 -5: X=0.99120000 Y=0.98990000 Z=0.19060000 Zn NPT= 781 R0=.000050000 RMT= 1.76 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24050000 Y=0.53160000 Z=0.44030000 MULT= 4 ISPLIT= 8 -6: X=0.75950000 Y=0.46840000 Z=0.94030000 -6: X=0.25950000 Y=0.53160000 Z=0.94030000 -6: X=0.74050000 Y=0.46840000 Z=0.44030000 Zn NPT= 781 R0=.000050000 RMT= 1.76 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.49120000 Y=0.51010000 Z=0.30940000 MULT= 4 ISPLIT= 8 -7: X=0.50880000 Y=0.48990000 Z=0.80940000 -7: X=0.00880000 Y=0.51010000 Z=0.80940000 -7: X=0.99120000 Y=0.48990000 Z=0.30940000 Si NPT= 781 R0=.000100000 RMT= 1.51 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24050000 Y=0.03160000 Z=0.05970000 MULT= 4 ISPLIT= 8 -8: X=0.75950000 Y=0.96840000 Z=0.55970000 -8: X=0.25950000 Y=0.03160000 Z=0.55970000 -8: X=0.74050000 Y=0.96840000 Z=0.05970000 Si NPT= 781 R0=.000100000 RMT= 1.51 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21080000 Y=0.32060000 Z=0.01700000 MULT= 4 ISPLIT= 8 -9: X=0.78920000 Y=0.67940000 Z=0.51700000 -9: X=0.28920000 Y=0.32060000 Z=0.51700000 -9: X=0.71080000 Y=0.67940000 Z=0.01700000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.59610000 Y=0.08640000 Z=0.10420000 MULT= 4 ISPLIT= 8 -10: X=0.40390000 Y=0.91360000 Z=0.60420000 -10: X=0.90390000 Y=0.08640000 Z=0.60420000 -10: X=0.09610000 Y=0.91360000 Z=0.10420000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.33920000 Y=0.07450000 Z=0.14860000 MULT= 4 ISPLIT= 8 -11: X=0.66080000 Y=0.92550000 Z=0.64860000 -11: X=0.16080000 Y=0.07450000 Z=0.64860000 -11: X=0.83920000 Y=0.92550000 Z=0.14860000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.01470000 Y=0.30780000 Z=0.21680000 MULT= 4 ISPLIT= 8 -12: X=0.98530000 Y=0.69220000 Z=0.71680000 -12: X=0.48530000 Y=0.30780000 Z=0.71680000 -12: X=0.51470000 Y=0.69220000 Z=0.21680000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.71080000 Y=0.17940000 Z=0.48300000 MULT= 4 ISPLIT= 8 -13: X=0.28920000 Y=0.82060000 Z=0.98300000 -13: X=0.78920000 Y=0.17940000 Z=0.98300000 -13: X=0.21080000 Y=0.82060000 Z=0.48300000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.09610000 Y=0.41360000 Z=0.39580000 MULT= 4 ISPLIT= 8 -14: X=0.90390000 Y=0.58640000 Z=0.89580000 -14: X=0.40390000 Y=0.41360000 Z=0.89580000 -14: X=0.59610000 Y=0.58640000 Z=0.39580000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.33920000 Y=0.57450000 Z=0.35140000 MULT= 4 ISPLIT= 8 -15: X=0.66080000 Y=0.42550000 Z=0.85140000 -15: X=0.16080000 Y=0.57450000 Z=0.85140000 -15: X=0.83920000 Y=0.42550000 Z=0.35140000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.51470000 Y=0.19220000 Z=0.28320000 MULT= 4 ISPLIT= 8 -16: X=0.48530000 Y=0.80780000 Z=0.78320000 -16: X=0.98530000 Y=0.19220000 Z=0.78320000 -16: X=0.01470000 Y=0.80780000 Z=0.28320000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000