H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 10.922617 10.922617 8.764550 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=0.28900000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.71100000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83700000 Y=0.16300000 Z=0.22400000 MULT= 6 ISPLIT= 8 -3: X=0.16300000 Y=0.83700000 Z=0.77600000 -3: X=0.83700000 Y=0.67400000 Z=0.22400000 -3: X=0.16300000 Y=0.32600000 Z=0.77600000 -3: X=0.32600000 Y=0.16300000 Z=0.22400000 -3: X=0.67400000 Y=0.83700000 Z=0.77600000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000