B LATTICE,NONEQUIV.ATOMS 5 139 I4/mmm MODE OF CALC=RELA unit=bohr 13.106951 13.106951 19.062990 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Au NPT= 781 R0=.000005000 RMT= 2.38 Z: 79.00000 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= 1 ISPLIT=-2 Au NPT= 781 R0=.000005000 RMT= 2.38 Z: 79.00000 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 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26490000 Y=0.26490000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.73510000 Y=0.73510000 Z=0.00000000 -4: X=0.73510000 Y=0.26490000 Z=0.00000000 -4: X=0.26490000 Y=0.73510000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.22820000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.77180000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000