B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 13.745868 13.745868 11.994092 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 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=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.62500000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.07200000 Z=0.21300000 MULT= 8 ISPLIT=15 -3: X=0.00000000 Y=0.92800000 Z=0.78700000 -3: X=0.17800000 Y=0.75000000 Z=0.46300000 -3: X=0.32200000 Y=0.75000000 Z=0.03700000 -3: X=0.00000000 Y=0.42800000 Z=0.21300000 -3: X=0.00000000 Y=0.57200000 Z=0.78700000 -3: X=0.32200000 Y=0.25000000 Z=0.96300000 -3: X=0.17800000 Y=0.25000000 Z=0.53700000 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