B LATTICE,NONEQUIV.ATOMS 5 139 I4/mmm MODE OF CALC=RELA unit=bohr 12.339912 12.339912 17.820117 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Tl NPT= 781 R0=.000005000 RMT= 1.91 Z: 81.00000 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=0.50000000 MULT= 1 ISPLIT=-2 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.21000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.79000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.71000000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.29000000 Z=0.00000000 -5: X=0.00000000 Y=0.71000000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000