H LATTICE,NONEQUIV.ATOMS 2 162 P-31m MODE OF CALC=RELA unit=bohr 10.049564 10.049564 9.356034 90.000000 90.000000120.000000 ATOM -1: X=0.31080000 Y=0.00000000 Z=0.27720000 MULT= 6 ISPLIT= 8 -1: X=0.68920000 Y=0.00000000 Z=0.72280000 -1: X=0.00000000 Y=0.31080000 Z=0.27720000 -1: X=0.00000000 Y=0.68920000 Z=0.72280000 -1: X=0.68920000 Y=0.68920000 Z=0.27720000 -1: X=0.31080000 Y=0.31080000 Z=0.72280000 Ag NPT= 781 R0=.000010000 RMT= 2.31 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.99 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000