B LATTICE,NONEQUIV.ATOMS 3 122 I-42d MODE OF CALC=RELA unit=bohr 11.277886 11.277886 20.299438 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= 2.48 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= 2.17 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=0.23000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.77000000 Z=0.87500000 -3: X=0.77000000 Y=0.75000000 Z=0.12500000 -3: X=0.75000000 Y=0.23000000 Z=0.87500000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000