P LATTICE,NONEQUIV.ATOMS 11 29 Pca21 MODE OF CALC=RELA unit=bohr 13.264933 20.380696 19.847794 90.000000 90.000000 90.000000 ATOM -1: X=0.79347000 Y=0.08577000 Z=0.45711000 MULT= 4 ISPLIT= 8 -1: X=0.20653000 Y=0.91423000 Z=0.95711000 -1: X=0.70653000 Y=0.08577000 Z=0.95711000 -1: X=0.29347000 Y=0.91423000 Z=0.45711000 Hg NPT= 781 R0=.000005000 RMT= 2.17 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.48652000 Y=0.55443000 Z=0.00562000 MULT= 4 ISPLIT= 8 -2: X=0.51348000 Y=0.44557000 Z=0.50562000 -2: X=0.01348000 Y=0.55443000 Z=0.50562000 -2: X=0.98652000 Y=0.44557000 Z=0.00562000 Hg NPT= 781 R0=.000005000 RMT= 2.17 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26969000 Y=0.20550000 Z=0.14448000 MULT= 4 ISPLIT= 8 -3: X=0.73031000 Y=0.79450000 Z=0.64448000 -3: X=0.23031000 Y=0.20550000 Z=0.64448000 -3: X=0.76969000 Y=0.79450000 Z=0.14448000 Hg NPT= 781 R0=.000005000 RMT= 2.17 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43030000 Y=0.20060000 Z=0.39800000 MULT= 4 ISPLIT= 8 -4: X=0.56970000 Y=0.79940000 Z=0.89800000 -4: X=0.06970000 Y=0.20060000 Z=0.89800000 -4: X=0.93030000 Y=0.79940000 Z=0.39800000 Cl NPT= 781 R0=.000100000 RMT= 2.26 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.63360000 Y=0.29720000 Z=0.08090000 MULT= 4 ISPLIT= 8 -5: X=0.36640000 Y=0.70280000 Z=0.58090000 -5: X=0.86640000 Y=0.29720000 Z=0.58090000 -5: X=0.13360000 Y=0.70280000 Z=0.08090000 Cl NPT= 781 R0=.000100000 RMT= 2.26 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.34540000 Y=0.01710000 Z=0.10320000 MULT= 4 ISPLIT= 8 -6: X=0.65460000 Y=0.98290000 Z=0.60320000 -6: X=0.15460000 Y=0.01710000 Z=0.60320000 -6: X=0.84540000 Y=0.98290000 Z=0.10320000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.89500000 Y=0.04400000 Z=0.20220000 MULT= 4 ISPLIT= 8 -7: X=0.10500000 Y=0.95600000 Z=0.70220000 -7: X=0.60500000 Y=0.04400000 Z=0.70220000 -7: X=0.39500000 Y=0.95600000 Z=0.20220000 C NPT= 781 R0=.000100000 RMT= 1.04 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.54400000 Y=0.09440000 Z=0.78770000 MULT= 4 ISPLIT= 8 -8: X=0.45600000 Y=0.90560000 Z=0.28770000 -8: X=0.95600000 Y=0.09440000 Z=0.28770000 -8: X=0.04400000 Y=0.90560000 Z=0.78770000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.14950000 Y=0.38490000 Z=0.15790000 MULT= 4 ISPLIT= 8 -9: X=0.85050000 Y=0.61510000 Z=0.65790000 -9: X=0.35050000 Y=0.38490000 Z=0.65790000 -9: X=0.64950000 Y=0.61510000 Z=0.15790000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.15900000 Y=0.43990000 Z=0.26010000 MULT= 4 ISPLIT= 8 -10: X=0.84100000 Y=0.56010000 Z=0.76010000 -10: X=0.34100000 Y=0.43990000 Z=0.76010000 -10: X=0.65900000 Y=0.56010000 Z=0.26010000 C NPT= 781 R0=.000100000 RMT= 1.04 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.18200000 Y=0.49760000 Z=0.35690000 MULT= 4 ISPLIT= 8 -11: X=0.81800000 Y=0.50240000 Z=0.85690000 -11: X=0.31800000 Y=0.49760000 Z=0.85690000 -11: X=0.68200000 Y=0.50240000 Z=0.35690000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000