P LATTICE,NONEQUIV.ATOMS 10 29 Pca21 MODE OF CALC=RELA unit=bohr 15.476101 12.345581 25.255623 90.000000 90.000000 90.000000 ATOM -1: X=0.41970000 Y=0.59980000 Z=0.06460000 MULT= 4 ISPLIT= 8 -1: X=0.58030000 Y=0.40020000 Z=0.56460000 -1: X=0.08030000 Y=0.59980000 Z=0.56460000 -1: X=0.91970000 Y=0.40020000 Z=0.06460000 Ca NPT= 781 R0=.000050000 RMT= 2.05 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30600000 Y=0.10310000 Z=0.13730000 MULT= 4 ISPLIT= 8 -2: X=0.69400000 Y=0.89690000 Z=0.63730000 -2: X=0.19400000 Y=0.10310000 Z=0.63730000 -2: X=0.80600000 Y=0.89690000 Z=0.13730000 Ca NPT= 781 R0=.000050000 RMT= 2.05 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16630000 Y=0.58750000 Z=0.26660000 MULT= 4 ISPLIT= 8 -3: X=0.83370000 Y=0.41250000 Z=0.76660000 -3: X=0.33370000 Y=0.58750000 Z=0.76660000 -3: X=0.66630000 Y=0.41250000 Z=0.26660000 Te NPT= 781 R0=.000010000 RMT= 1.85 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.94670000 Y=0.08430000 Z=0.43621000 MULT= 4 ISPLIT= 8 -4: X=0.05330000 Y=0.91570000 Z=0.93621000 -4: X=0.55330000 Y=0.08430000 Z=0.93621000 -4: X=0.44670000 Y=0.91570000 Z=0.43621000 Te NPT= 781 R0=.000010000 RMT= 1.85 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.81100000 Y=0.19900000 Z=0.20690000 MULT= 4 ISPLIT= 8 -5: X=0.18900000 Y=0.80100000 Z=0.70690000 -5: X=0.68900000 Y=0.19900000 Z=0.70690000 -5: X=0.31100000 Y=0.80100000 Z=0.20690000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.17800000 Y=0.43900000 Z=0.15000000 MULT= 4 ISPLIT= 8 -6: X=0.82200000 Y=0.56100000 Z=0.65000000 -6: X=0.32200000 Y=0.43900000 Z=0.65000000 -6: X=0.67800000 Y=0.56100000 Z=0.15000000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.47200000 Y=0.28200000 Z=0.24200000 MULT= 4 ISPLIT= 8 -7: X=0.52800000 Y=0.71800000 Z=0.74200000 -7: X=0.02800000 Y=0.28200000 Z=0.74200000 -7: X=0.97200000 Y=0.71800000 Z=0.24200000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.41400000 Y=0.26900000 Z=0.00160000 MULT= 4 ISPLIT= 8 -8: X=0.58600000 Y=0.73100000 Z=0.50160000 -8: X=0.08600000 Y=0.26900000 Z=0.50160000 -8: X=0.91400000 Y=0.73100000 Z=0.00160000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.03600000 Y=0.09300000 Z=0.06200000 MULT= 4 ISPLIT= 8 -9: X=0.96400000 Y=0.90700000 Z=0.56200000 -9: X=0.46400000 Y=0.09300000 Z=0.56200000 -9: X=0.53600000 Y=0.90700000 Z=0.06200000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.71700000 Y=0.17800000 Z=0.47320000 MULT= 4 ISPLIT= 8 -10: X=0.28300000 Y=0.82200000 Z=0.97320000 -10: X=0.78300000 Y=0.17800000 Z=0.97320000 -10: X=0.21700000 Y=0.82200000 Z=0.47320000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000