P LATTICE,NONEQUIV.ATOMS 12 33 Pna21 MODE OF CALC=RELA unit=bohr 13.133597 16.440617 23.054659 90.000000 90.000000 90.000000 ATOM -1: X=0.45000000 Y=0.06000000 Z=0.23000000 MULT= 4 ISPLIT= 8 -1: X=0.55000000 Y=0.94000000 Z=0.73000000 -1: X=0.05000000 Y=0.56000000 Z=0.73000000 -1: X=0.95000000 Y=0.44000000 Z=0.23000000 P NPT= 781 R0=.000100000 RMT= 1.38 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.69000000 Y=0.56000000 Z=0.35000000 MULT= 4 ISPLIT= 8 -2: X=0.31000000 Y=0.44000000 Z=0.85000000 -2: X=0.81000000 Y=0.06000000 Z=0.85000000 -2: X=0.19000000 Y=0.94000000 Z=0.35000000 P NPT= 781 R0=.000100000 RMT= 1.38 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54000000 Y=0.58000000 Z=0.12000000 MULT= 4 ISPLIT= 8 -3: X=0.46000000 Y=0.42000000 Z=0.62000000 -3: X=0.96000000 Y=0.08000000 Z=0.62000000 -3: X=0.04000000 Y=0.92000000 Z=0.12000000 P NPT= 781 R0=.000100000 RMT= 1.38 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10000000 Y=0.48000000 Z=0.86000000 MULT= 4 ISPLIT= 8 -4: X=0.90000000 Y=0.52000000 Z=0.36000000 -4: X=0.40000000 Y=0.98000000 Z=0.36000000 -4: X=0.60000000 Y=0.02000000 Z=0.86000000 N NPT= 781 R0=.000100000 RMT= 1.45 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 -5: X=0.00000000 Y=0.10000000 Z=0.76000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.90000000 Z=0.26000000 -5: X=0.50000000 Y=0.60000000 Z=0.26000000 -5: X=0.50000000 Y=0.40000000 Z=0.76000000 N NPT= 781 R0=.000100000 RMT= 1.45 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 -6: X=0.15000000 Y=0.48000000 Z=0.63000000 MULT= 4 ISPLIT= 8 -6: X=0.85000000 Y=0.52000000 Z=0.13000000 -6: X=0.35000000 Y=0.98000000 Z=0.13000000 -6: X=0.65000000 Y=0.02000000 Z=0.63000000 N NPT= 781 R0=.000100000 RMT= 1.45 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=0.11000000 Y=0.12000000 Z=0.43000000 MULT= 4 ISPLIT= 8 -7: X=0.89000000 Y=0.88000000 Z=0.93000000 -7: X=0.39000000 Y=0.62000000 Z=0.93000000 -7: X=0.61000000 Y=0.38000000 Z=0.43000000 F NPT= 781 R0=.000100000 RMT= 1.69 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 -8: X=0.07000000 Y=0.79000000 Z=0.43000000 MULT= 4 ISPLIT= 8 -8: X=0.93000000 Y=0.21000000 Z=0.93000000 -8: X=0.43000000 Y=0.29000000 Z=0.93000000 -8: X=0.57000000 Y=0.71000000 Z=0.43000000 F NPT= 781 R0=.000100000 RMT= 1.69 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 -9: X=0.14000000 Y=0.62000000 Z=0.18000000 MULT= 4 ISPLIT= 8 -9: X=0.86000000 Y=0.38000000 Z=0.68000000 -9: X=0.36000000 Y=0.12000000 Z=0.68000000 -9: X=0.64000000 Y=0.88000000 Z=0.18000000 F NPT= 781 R0=.000100000 RMT= 1.69 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 -10: X=0.10000000 Y=0.29000000 Z=0.22000000 MULT= 4 ISPLIT= 8 -10: X=0.90000000 Y=0.71000000 Z=0.72000000 -10: X=0.40000000 Y=0.79000000 Z=0.72000000 -10: X=0.60000000 Y=0.21000000 Z=0.22000000 F NPT= 781 R0=.000100000 RMT= 1.69 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 -11: X=0.32000000 Y=0.27000000 Z=0.55000000 MULT= 4 ISPLIT= 8 -11: X=0.68000000 Y=0.73000000 Z=0.05000000 -11: X=0.18000000 Y=0.77000000 Z=0.05000000 -11: X=0.82000000 Y=0.23000000 Z=0.55000000 F NPT= 781 R0=.000100000 RMT= 1.69 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 -12: X=0.07000000 Y=0.14000000 Z=0.07000000 MULT= 4 ISPLIT= 8 -12: X=0.93000000 Y=0.86000000 Z=0.57000000 -12: X=0.43000000 Y=0.64000000 Z=0.57000000 -12: X=0.57000000 Y=0.36000000 Z=0.07000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000