H LATTICE,NONEQUIV.ATOMS 2 164 P-3m1 MODE OF CALC=RELA unit=bohr 8.987537 8.987537 5.875159 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.45000000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.55000000 Au NPT= 781 R0=.000005000 RMT= 2.00000 Z: 79.00000 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=15 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000