P LATTICE,NONEQUIV.ATOMS 11 19 P212121 MODE OF CALC=RELA unit=bohr 14.913719 16.631480 22.591676 90.000000 90.000000 90.000000 ATOM -1: X=0.20320000 Y=0.02680000 Z=0.18900000 MULT= 4 ISPLIT= 8 -1: X=0.29680000 Y=0.97320000 Z=0.68900000 -1: X=0.70320000 Y=0.47320000 Z=0.81100000 -1: X=0.79680000 Y=0.52680000 Z=0.31100000 As NPT= 781 R0=.000050000 RMT= 1.57 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.72280000 Y=0.17280000 Z=0.08790000 MULT= 4 ISPLIT= 8 -2: X=0.77720000 Y=0.82720000 Z=0.58790000 -2: X=0.22280000 Y=0.32720000 Z=0.91210000 -2: X=0.27720000 Y=0.67280000 Z=0.41210000 Cl NPT= 781 R0=.000100000 RMT= 1.88 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 -3: X=0.35910000 Y=0.48870000 Z=0.12230000 MULT= 4 ISPLIT= 8 -3: X=0.14090000 Y=0.51130000 Z=0.62230000 -3: X=0.85910000 Y=0.01130000 Z=0.87770000 -3: X=0.64090000 Y=0.98870000 Z=0.37770000 Cl NPT= 781 R0=.000100000 RMT= 1.88 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 -4: X=0.33230000 Y=0.33100000 Z=0.44370000 MULT= 4 ISPLIT= 8 -4: X=0.16770000 Y=0.66900000 Z=0.94370000 -4: X=0.83230000 Y=0.16900000 Z=0.55630000 -4: X=0.66770000 Y=0.83100000 Z=0.05630000 Cl NPT= 781 R0=.000100000 RMT= 1.88 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=0.15650000 Y=0.47340000 Z=0.02650000 MULT= 4 ISPLIT= 8 -5: X=0.34350000 Y=0.52660000 Z=0.52650000 -5: X=0.65650000 Y=0.02660000 Z=0.97350000 -5: X=0.84350000 Y=0.97340000 Z=0.47350000 S NPT= 781 R0=.000100000 RMT= 1.79 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 -6: X=0.11600000 Y=0.20200000 Z=0.15300000 MULT= 4 ISPLIT= 8 -6: X=0.38400000 Y=0.79800000 Z=0.65300000 -6: X=0.61600000 Y=0.29800000 Z=0.84700000 -6: X=0.88400000 Y=0.70200000 Z=0.34700000 F NPT= 781 R0=.000100000 RMT= 1.49 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=0.21000000 Y=0.14500000 Z=0.72300000 MULT= 4 ISPLIT= 8 -7: X=0.29000000 Y=0.85500000 Z=0.22300000 -7: X=0.71000000 Y=0.35500000 Z=0.27700000 -7: X=0.79000000 Y=0.64500000 Z=0.77700000 F NPT= 781 R0=.000100000 RMT= 1.49 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=0.37100000 Y=0.12400000 Z=0.24300000 MULT= 4 ISPLIT= 8 -8: X=0.12900000 Y=0.87600000 Z=0.74300000 -8: X=0.87100000 Y=0.37600000 Z=0.75700000 -8: X=0.62900000 Y=0.62400000 Z=0.25700000 F NPT= 781 R0=.000100000 RMT= 1.49 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=0.10300000 Y=0.04200000 Z=0.30800000 MULT= 4 ISPLIT= 8 -9: X=0.39700000 Y=0.95800000 Z=0.80800000 -9: X=0.60300000 Y=0.45800000 Z=0.69200000 -9: X=0.89700000 Y=0.54200000 Z=0.19200000 F NPT= 781 R0=.000100000 RMT= 1.49 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=0.45000000 Y=0.06300000 Z=0.62600000 MULT= 4 ISPLIT= 8 -10: X=0.05000000 Y=0.93700000 Z=0.12600000 -10: X=0.95000000 Y=0.43700000 Z=0.37400000 -10: X=0.55000000 Y=0.56300000 Z=0.87400000 F NPT= 781 R0=.000100000 RMT= 1.49 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=0.31600000 Y=0.03300000 Z=0.06730000 MULT= 4 ISPLIT= 8 -11: X=0.18400000 Y=0.96700000 Z=0.56730000 -11: X=0.81600000 Y=0.46700000 Z=0.93270000 -11: X=0.68400000 Y=0.53300000 Z=0.43270000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000