H LATTICE,NONEQUIV.ATOMS 7 150 P321 MODE OF CALC=RELA unit=bohr 17.570863 17.570863 9.665382 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 1.95 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.49649000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50351000 Pt NPT= 781 R0=.000005000 RMT= 1.95 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63014000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.63014000 Z=0.00000000 -3: X=0.36986000 Y=0.36986000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29580000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.00000000 Y=0.29580000 Z=0.50000000 -4: X=0.70420000 Y=0.70420000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.10600000 Y=0.19982000 Z=0.20820000 MULT= 6 ISPLIT= 8 -5: X=0.80018000 Y=0.90618000 Z=0.20820000 -5: X=0.19982000 Y=0.10600000 Z=0.79180000 -5: X=0.09382000 Y=0.89400000 Z=0.20820000 -5: X=0.89400000 Y=0.09382000 Z=0.79180000 -5: X=0.90618000 Y=0.80018000 Z=0.79180000 F NPT= 781 R0=.000100000 RMT= 1.68 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=0.46810000 Y=0.24730000 Z=0.29080000 MULT= 6 ISPLIT= 8 -6: X=0.75270000 Y=0.22080000 Z=0.29080000 -6: X=0.24730000 Y=0.46810000 Z=0.70920000 -6: X=0.77920000 Y=0.53190000 Z=0.29080000 -6: X=0.53190000 Y=0.77920000 Z=0.70920000 -6: X=0.22080000 Y=0.75270000 Z=0.70920000 F NPT= 781 R0=.000100000 RMT= 1.68 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=0.13630000 Y=0.55010000 Z=0.28320000 MULT= 6 ISPLIT= 8 -7: X=0.44990000 Y=0.58620000 Z=0.28320000 -7: X=0.55010000 Y=0.13630000 Z=0.71680000 -7: X=0.41380000 Y=0.86370000 Z=0.28320000 -7: X=0.86370000 Y=0.41380000 Z=0.71680000 -7: X=0.58620000 Y=0.44990000 Z=0.71680000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000