H LATTICE,NONEQUIV.ATOMS 2 164 P-3m1 MODE OF CALC=RELA unit=bohr 10.794116 10.794116 9.191628 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.24931000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.75069000 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 ATOM -2: X=0.83692000 Y=0.16308000 Z=0.24790000 MULT= 6 ISPLIT=15 -2: X=0.16308000 Y=0.83692000 Z=0.75210000 -2: X=0.83692000 Y=0.67384000 Z=0.24790000 -2: X=0.16308000 Y=0.32616000 Z=0.75210000 -2: X=0.32616000 Y=0.16308000 Z=0.24790000 -2: X=0.67384000 Y=0.83692000 Z=0.75210000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000