R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 11.554165 11.554165 28.110055 90.000000 90.000000120.000000 ATOM -1: X=0.24860000 Y=0.24860000 Z=0.24860000 MULT= 2 ISPLIT=15 -1: X=0.75140000 Y=0.75140000 Z=0.75140000 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 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18700000 Y=0.26601000 Z=0.77700000 MULT= 6 ISPLIT=15 -4: X=0.81300000 Y=0.73399000 Z=0.22300000 -4: X=0.26601000 Y=0.77700000 Z=0.18700000 -4: X=0.73399000 Y=0.22300000 Z=0.81300000 -4: X=0.77700000 Y=0.18700000 Z=0.26601000 -4: X=0.22300000 Y=0.81300000 Z=0.73399000 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