P LATTICE,NONEQUIV.ATOMS 18 29 Pca21 MODE OF CALC=RELA unit=bohr 14.186741 29.043579 14.186741 90.000000 90.000000 90.000000 ATOM -1: X=0.52710000 Y=0.12450000 Z=0.75000000 MULT= 4 ISPLIT= 8 -1: X=0.47290000 Y=0.87550000 Z=0.25000000 -1: X=0.97290000 Y=0.12450000 Z=0.25000000 -1: X=0.02710000 Y=0.87550000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.23 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 -2: X=0.48240000 Y=0.37850000 Z=0.26980000 MULT= 4 ISPLIT= 8 -2: X=0.51760000 Y=0.62150000 Z=0.76980000 -2: X=0.01760000 Y=0.37850000 Z=0.76980000 -2: X=0.98240000 Y=0.62150000 Z=0.26980000 Cd NPT= 781 R0=.000010000 RMT= 2.23 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 -3: X=0.15740000 Y=0.29280000 Z=0.13120000 MULT= 4 ISPLIT= 8 -3: X=0.84260000 Y=0.70720000 Z=0.63120000 -3: X=0.34260000 Y=0.29280000 Z=0.63120000 -3: X=0.65740000 Y=0.70720000 Z=0.13120000 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 -4: X=0.25780000 Y=0.26830000 Z=0.24590000 MULT= 4 ISPLIT= 8 -4: X=0.74220000 Y=0.73170000 Z=0.74590000 -4: X=0.24220000 Y=0.26830000 Z=0.74590000 -4: X=0.75780000 Y=0.73170000 Z=0.24590000 O NPT= 781 R0=.000100000 RMT= 1.14 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 -5: X=0.18440000 Y=0.36110000 Z=0.06230000 MULT= 4 ISPLIT= 8 -5: X=0.81560000 Y=0.63890000 Z=0.56230000 -5: X=0.31560000 Y=0.36110000 Z=0.56230000 -5: X=0.68440000 Y=0.63890000 Z=0.06230000 O NPT= 781 R0=.000100000 RMT= 1.14 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 -6: X=0.03390000 Y=0.24720000 Z=0.09260000 MULT= 4 ISPLIT= 8 -6: X=0.96610000 Y=0.75280000 Z=0.59260000 -6: X=0.46610000 Y=0.24720000 Z=0.59260000 -6: X=0.53390000 Y=0.75280000 Z=0.09260000 O NPT= 781 R0=.000100000 RMT= 1.14 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 -7: X=0.32690000 Y=0.55370000 Z=0.43800000 MULT= 4 ISPLIT= 8 -7: X=0.67310000 Y=0.44630000 Z=0.93800000 -7: X=0.17310000 Y=0.55370000 Z=0.93800000 -7: X=0.82690000 Y=0.44630000 Z=0.43800000 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 -8: X=0.30280000 Y=0.50510000 Z=0.30830000 MULT= 4 ISPLIT= 8 -8: X=0.69720000 Y=0.49490000 Z=0.80830000 -8: X=0.19720000 Y=0.50510000 Z=0.80830000 -8: X=0.80280000 Y=0.49490000 Z=0.30830000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.22000000 Y=0.60860000 Z=0.47420000 MULT= 4 ISPLIT= 8 -9: X=0.78000000 Y=0.39140000 Z=0.97420000 -9: X=0.28000000 Y=0.60860000 Z=0.97420000 -9: X=0.72000000 Y=0.39140000 Z=0.47420000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.03330000 Y=0.54250000 Z=0.02540000 MULT= 4 ISPLIT= 8 -10: X=0.96670000 Y=0.45750000 Z=0.52540000 -10: X=0.46670000 Y=0.54250000 Z=0.52540000 -10: X=0.53330000 Y=0.45750000 Z=0.02540000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.62910000 Y=0.21280000 Z=0.09590000 MULT= 4 ISPLIT= 8 -11: X=0.37090000 Y=0.78720000 Z=0.59590000 -11: X=0.87090000 Y=0.21280000 Z=0.59590000 -11: X=0.12910000 Y=0.78720000 Z=0.09590000 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 -12: X=0.65860000 Y=0.25440000 Z=0.23370000 MULT= 4 ISPLIT= 8 -12: X=0.34140000 Y=0.74560000 Z=0.73370000 -12: X=0.84140000 Y=0.25440000 Z=0.73370000 -12: X=0.15860000 Y=0.74560000 Z=0.23370000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.71680000 Y=0.14480000 Z=0.07540000 MULT= 4 ISPLIT= 8 -13: X=0.28320000 Y=0.85520000 Z=0.57540000 -13: X=0.78320000 Y=0.14480000 Z=0.57540000 -13: X=0.21680000 Y=0.85520000 Z=0.07540000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.48200000 Y=0.75720000 Z=0.47140000 MULT= 4 ISPLIT= 8 -14: X=0.51800000 Y=0.24280000 Z=0.97140000 -14: X=0.01800000 Y=0.75720000 Z=0.97140000 -14: X=0.98200000 Y=0.24280000 Z=0.47140000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.32690000 Y=0.04790000 Z=0.42420000 MULT= 4 ISPLIT= 8 -15: X=0.67310000 Y=0.95210000 Z=0.92420000 -15: X=0.17310000 Y=0.04790000 Z=0.92420000 -15: X=0.82690000 Y=0.95210000 Z=0.42420000 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 -16: X=0.79400000 Y=0.00620000 Z=0.29580000 MULT= 4 ISPLIT= 8 -16: X=0.20600000 Y=0.99380000 Z=0.79580000 -16: X=0.70600000 Y=0.00620000 Z=0.79580000 -16: X=0.29400000 Y=0.99380000 Z=0.29580000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.03150000 Y=0.04280000 Z=0.01520000 MULT= 4 ISPLIT= 8 -17: X=0.96850000 Y=0.95720000 Z=0.51520000 -17: X=0.46850000 Y=0.04280000 Z=0.51520000 -17: X=0.53150000 Y=0.95720000 Z=0.01520000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.22110000 Y=0.10880000 Z=0.45210000 MULT= 4 ISPLIT= 8 -18: X=0.77890000 Y=0.89120000 Z=0.95210000 -18: X=0.27890000 Y=0.10880000 Z=0.95210000 -18: X=0.72110000 Y=0.89120000 Z=0.45210000 O NPT= 781 R0=.000100000 RMT= 1.14 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000