B LATTICE,NONEQUIV.ATOMS 5 107 I4mm MODE OF CALC=RELA unit=bohr 14.564119 14.564119 10.478531 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.06000000 MULT= 1 ISPLIT=-2 Pb NPT= 781 R0=.000005000 RMT= 2.19 Z: 82.00000 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=0.45000000 MULT= 1 ISPLIT=-2 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27200000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.27200000 Z=0.00000000 -3: X=0.72800000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.72800000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.20700000 Y=0.20700000 Z=0.49000000 MULT= 4 ISPLIT= 8 -5: X=0.79300000 Y=0.20700000 Z=0.49000000 -5: X=0.79300000 Y=0.79300000 Z=0.49000000 -5: X=0.20700000 Y=0.79300000 Z=0.49000000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000