B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.959682 15.959682 27.574128 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 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 -2: X=0.16660000 Y=0.66660000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83340000 Y=0.33340000 Z=0.00000000 -2: X=0.33340000 Y=0.16660000 Z=0.00000000 -2: X=0.66660000 Y=0.83340000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65870000 Y=0.15870000 Z=0.13510000 MULT= 8 ISPLIT= 8 -4: X=0.34130000 Y=0.84130000 Z=0.86490000 -4: X=0.84130000 Y=0.65870000 Z=0.13510000 -4: X=0.15870000 Y=0.34130000 Z=0.86490000 -4: X=0.34130000 Y=0.84130000 Z=0.13510000 -4: X=0.65870000 Y=0.15870000 Z=0.86490000 -4: X=0.15870000 Y=0.34130000 Z=0.13510000 -4: X=0.84130000 Y=0.65870000 Z=0.86490000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000