H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 11.268437 11.268437 9.078244 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.29640000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.70360000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 1.96 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=0.84270000 Y=0.15730000 Z=0.22250000 MULT= 6 ISPLIT= 8 -3: X=0.15730000 Y=0.84270000 Z=0.77750000 -3: X=0.84270000 Y=0.68540000 Z=0.22250000 -3: X=0.15730000 Y=0.31460000 Z=0.77750000 -3: X=0.31460000 Y=0.15730000 Z=0.22250000 -3: X=0.68540000 Y=0.84270000 Z=0.77750000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000