P LATTICE,NONEQUIV.ATOMS 12 19 P212121 MODE OF CALC=RELA unit=bohr 14.099247 15.796221 30.666476 90.000000 90.000000 90.000000 ATOM -1: X=0.31650000 Y=0.21050000 Z=0.11890000 MULT= 4 ISPLIT= 8 -1: X=0.18350000 Y=0.78950000 Z=0.61890000 -1: X=0.81650000 Y=0.28950000 Z=0.88110000 -1: X=0.68350000 Y=0.71050000 Z=0.38110000 P NPT= 781 R0=.000100000 RMT= 1.44 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=0.07730000 Y=0.04610000 Z=0.21650000 MULT= 4 ISPLIT= 8 -2: X=0.42270000 Y=0.95390000 Z=0.71650000 -2: X=0.57730000 Y=0.45390000 Z=0.78350000 -2: X=0.92270000 Y=0.54610000 Z=0.28350000 P NPT= 781 R0=.000100000 RMT= 1.44 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=0.17380000 Y=0.11790000 Z=0.62380000 MULT= 4 ISPLIT= 8 -3: X=0.32620000 Y=0.88210000 Z=0.12380000 -3: X=0.67380000 Y=0.38210000 Z=0.37620000 -3: X=0.82620000 Y=0.61790000 Z=0.87620000 S NPT= 781 R0=.000100000 RMT= 1.30 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 -4: X=0.25060000 Y=0.30680000 Z=0.01150000 MULT= 4 ISPLIT= 8 -4: X=0.24940000 Y=0.69320000 Z=0.51150000 -4: X=0.75060000 Y=0.19320000 Z=0.98850000 -4: X=0.74940000 Y=0.80680000 Z=0.48850000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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=0.49740000 Y=0.36120000 Z=0.16110000 MULT= 4 ISPLIT= 8 -5: X=0.00260000 Y=0.63880000 Z=0.66110000 -5: X=0.99740000 Y=0.13880000 Z=0.83890000 -5: X=0.50260000 Y=0.86120000 Z=0.33890000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -6: X=0.07510000 Y=0.06330000 Z=0.33790000 MULT= 4 ISPLIT= 8 -6: X=0.42490000 Y=0.93670000 Z=0.83790000 -6: X=0.57510000 Y=0.43670000 Z=0.66210000 -6: X=0.92490000 Y=0.56330000 Z=0.16210000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -7: X=0.17700000 Y=0.51460000 Z=0.31400000 MULT= 4 ISPLIT= 8 -7: X=0.32300000 Y=0.48540000 Z=0.81400000 -7: X=0.67700000 Y=0.98540000 Z=0.68600000 -7: X=0.82300000 Y=0.01460000 Z=0.18600000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -8: X=0.32310000 Y=0.16860000 Z=0.52120000 MULT= 4 ISPLIT= 8 -8: X=0.17690000 Y=0.83140000 Z=0.02120000 -8: X=0.82310000 Y=0.33140000 Z=0.47880000 -8: X=0.67690000 Y=0.66860000 Z=0.97880000 Cl NPT= 781 R0=.000100000 RMT= 1.94 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 -9: X=0.14550000 Y=0.20560000 Z=0.17600000 MULT= 4 ISPLIT= 8 -9: X=0.35450000 Y=0.79440000 Z=0.67600000 -9: X=0.64550000 Y=0.29440000 Z=0.82400000 -9: X=0.85450000 Y=0.70560000 Z=0.32400000 N NPT= 781 R0=.000100000 RMT= 1.46 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 -10: X=0.31050000 Y=0.11410000 Z=0.69610000 MULT= 4 ISPLIT= 8 -10: X=0.18950000 Y=0.88590000 Z=0.19610000 -10: X=0.81050000 Y=0.38590000 Z=0.30390000 -10: X=0.68950000 Y=0.61410000 Z=0.80390000 N NPT= 781 R0=.000100000 RMT= 1.46 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 -11: X=0.41880000 Y=0.04490000 Z=0.10430000 MULT= 4 ISPLIT= 8 -11: X=0.08120000 Y=0.95510000 Z=0.60430000 -11: X=0.91880000 Y=0.45510000 Z=0.89570000 -11: X=0.58120000 Y=0.54490000 Z=0.39570000 N NPT= 781 R0=.000100000 RMT= 1.46 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=0.04960000 Y=0.24620000 Z=0.63110000 MULT= 4 ISPLIT= 8 -12: X=0.45040000 Y=0.75380000 Z=0.13110000 -12: X=0.54960000 Y=0.25380000 Z=0.36890000 -12: X=0.95040000 Y=0.74620000 Z=0.86890000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000