B LATTICE,NONEQUIV.ATOMS 3 122 I-42d MODE OF CALC=RELA unit=bohr 10.813013 10.813013 19.299773 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.15 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.80000000 Z=0.87500000 -3: X=0.80000000 Y=0.75000000 Z=0.12500000 -3: X=0.75000000 Y=0.20000000 Z=0.87500000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000