B LATTICE,NONEQUIV.ATOMS 3 88 I41/a MODE OF CALC=RELA unit=bohr 11.175840 11.175840 19.443392 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.62500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.37500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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= 4 ISPLIT=15 -2: X=0.25000000 Y=0.75000000 Z=0.75000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29500000 Y=0.10350000 Z=0.07550000 MULT= 8 ISPLIT=15 -3: X=0.70500000 Y=0.89650000 Z=0.92450000 -3: X=0.14650000 Y=0.04500000 Z=0.82550000 -3: X=0.35350000 Y=0.45500000 Z=0.67450000 -3: X=0.70500000 Y=0.39650000 Z=0.07550000 -3: X=0.29500000 Y=0.60350000 Z=0.92450000 -3: X=0.35350000 Y=0.95500000 Z=0.32550000 -3: X=0.14650000 Y=0.54500000 Z=0.17450000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000