R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 11.911133 11.911133 29.049057 90.000000 90.000000120.000000 ATOM -1: X=0.24930000 Y=0.24930000 Z=0.24930000 MULT= 2 ISPLIT=15 -1: X=0.75070000 Y=0.75070000 Z=0.75070000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 Sr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 38.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15310000 Y=0.28851000 Z=0.79020000 MULT= 6 ISPLIT=15 -4: X=0.84690000 Y=0.71149000 Z=0.20980000 -4: X=0.28851000 Y=0.79020000 Z=0.15310000 -4: X=0.71149000 Y=0.20980000 Z=0.84690000 -4: X=0.79020000 Y=0.15310000 Z=0.28851000 -4: X=0.20980000 Y=0.84690000 Z=0.71149000 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