B LATTICE,NONEQUIV.ATOMS 5 71 Immm MODE OF CALC=RELA unit=bohr 7.927401 14.052004 27.225284 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 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 -2: X=0.50000000 Y=0.00000000 Z=0.37104000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.62896000 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=0.21539000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.78461000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.19540000 Z=0.50000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.80460000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.30940000 Z=0.32691000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.69060000 Z=0.67309000 -5: X=0.00000000 Y=0.30940000 Z=0.67309000 -5: X=0.00000000 Y=0.69060000 Z=0.32691000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000