P LATTICE,NONEQUIV.ATOMS 12 29 Pca21 MODE OF CALC=RELA unit=bohr 27.937711 7.418120 26.301208 90.000000 90.000000 90.000000 ATOM -1: X=0.33176000 Y=0.69880000 Z=0.01512000 MULT= 4 ISPLIT= 8 -1: X=0.66824000 Y=0.30120000 Z=0.51512000 -1: X=0.16824000 Y=0.69880000 Z=0.51512000 -1: X=0.83176000 Y=0.30120000 Z=0.01512000 C NPT= 781 R0=.000100000 RMT= 1.05 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 -2: X=0.67324000 Y=0.26580000 Z=0.00243000 MULT= 4 ISPLIT= 8 -2: X=0.32676000 Y=0.73420000 Z=0.50243000 -2: X=0.82676000 Y=0.26580000 Z=0.50243000 -2: X=0.17324000 Y=0.73420000 Z=0.00243000 C NPT= 781 R0=.000100000 RMT= 1.05 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 -3: X=0.38805000 Y=0.18070000 Z=0.24564000 MULT= 4 ISPLIT= 8 -3: X=0.61195000 Y=0.81930000 Z=0.74564000 -3: X=0.11195000 Y=0.18070000 Z=0.74564000 -3: X=0.88805000 Y=0.81930000 Z=0.24564000 C NPT= 781 R0=.000100000 RMT= 1.05 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 -4: X=0.22994000 Y=0.23480000 Z=0.25737000 MULT= 4 ISPLIT= 8 -4: X=0.77006000 Y=0.76520000 Z=0.75737000 -4: X=0.27006000 Y=0.23480000 Z=0.75737000 -4: X=0.72994000 Y=0.76520000 Z=0.25737000 C NPT= 781 R0=.000100000 RMT= 1.05 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 -5: X=0.61149000 Y=0.09480000 Z=0.05228000 MULT= 4 ISPLIT= 8 -5: X=0.38851000 Y=0.90520000 Z=0.55228000 -5: X=0.88851000 Y=0.09480000 Z=0.55228000 -5: X=0.11149000 Y=0.90520000 Z=0.05228000 F NPT= 781 R0=.000100000 RMT= 1.33 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16884000 Y=0.40830000 Z=0.20850000 MULT= 4 ISPLIT= 8 -6: X=0.83116000 Y=0.59170000 Z=0.70850000 -6: X=0.33116000 Y=0.40830000 Z=0.70850000 -6: X=0.66884000 Y=0.59170000 Z=0.20850000 F NPT= 781 R0=.000100000 RMT= 1.33 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75802000 Y=0.18610000 Z=0.03584000 MULT= 4 ISPLIT= 8 -7: X=0.24198000 Y=0.81390000 Z=0.53584000 -7: X=0.74198000 Y=0.18610000 Z=0.53584000 -7: X=0.25802000 Y=0.81390000 Z=0.03584000 N NPT= 781 R0=.000100000 RMT= 1.17 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=0.31496000 Y=0.30350000 Z=0.22424000 MULT= 4 ISPLIT= 8 -8: X=0.68504000 Y=0.69650000 Z=0.72424000 -8: X=0.18504000 Y=0.30350000 Z=0.72424000 -8: X=0.81496000 Y=0.69650000 Z=0.22424000 N NPT= 781 R0=.000100000 RMT= 1.17 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=0.34799000 Y=0.54480000 Z=0.44101000 MULT= 4 ISPLIT= 8 -9: X=0.65201000 Y=0.45520000 Z=0.94101000 -9: X=0.15201000 Y=0.54480000 Z=0.94101000 -9: X=0.84799000 Y=0.45520000 Z=0.44101000 O NPT= 781 R0=.000100000 RMT= 1.16 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=0.20838000 Y=0.04630000 Z=0.31960000 MULT= 4 ISPLIT= 8 -10: X=0.79162000 Y=0.95370000 Z=0.81960000 -10: X=0.29162000 Y=0.04630000 Z=0.81960000 -10: X=0.70838000 Y=0.95370000 Z=0.31960000 O NPT= 781 R0=.000100000 RMT= 1.16 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=0.07048000 Y=0.57839000 Z=0.49705000 MULT= 4 ISPLIT= 8 -11: X=0.92952000 Y=0.42161000 Z=0.99705000 -11: X=0.42952000 Y=0.57839000 Z=0.99705000 -11: X=0.57048000 Y=0.42161000 Z=0.49705000 S NPT= 781 R0=.000100000 RMT= 1.48 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.48470000 Y=0.05175000 Z=0.26436000 MULT= 4 ISPLIT= 8 -12: X=0.51530000 Y=0.94825000 Z=0.76436000 -12: X=0.01530000 Y=0.05175000 Z=0.76436000 -12: X=0.98470000 Y=0.94825000 Z=0.26436000 S NPT= 781 R0=.000100000 RMT= 1.48 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000