H LATTICE,NONEQUIV.ATOMS 4 162 P-31m MODE OF CALC=RELA unit=bohr 11.225918 11.225918 12.160199 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.24120000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75880000 Ag NPT= 781 R0=.000010000 RMT= 2.15 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.15 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 -3: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.30 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37920000 Y=0.00000000 Z=0.31080000 MULT= 6 ISPLIT= 8 -4: X=0.62080000 Y=0.00000000 Z=0.68920000 -4: X=0.00000000 Y=0.37920000 Z=0.31080000 -4: X=0.00000000 Y=0.62080000 Z=0.68920000 -4: X=0.62080000 Y=0.62080000 Z=0.31080000 -4: X=0.37920000 Y=0.37920000 Z=0.68920000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000