CXZ LATTICE,NONEQUIV.ATOMS 4 15 B2/b MODE OF CALC=RELA unit=bohr 14.824335 14.946222 9.787459 90.000000 90.000000 84.394000 ATOM -1: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.50000000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 2.03 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 -2: X=0.00000000 Y=0.25000000 Z=0.07847000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.92153000 S NPT= 781 R0=.000100000 RMT= 1.35 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.97790000 Y=0.09960000 Z=0.24160000 MULT= 4 ISPLIT= 8 -3: X=0.02210000 Y=0.90040000 Z=0.75840000 -3: X=0.02210000 Y=0.40040000 Z=0.24160000 -3: X=0.97790000 Y=0.59960000 Z=0.75840000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -4: X=0.65610000 Y=0.21800000 Z=0.42020000 MULT= 4 ISPLIT= 8 -4: X=0.34390000 Y=0.78200000 Z=0.57980000 -4: X=0.34390000 Y=0.28200000 Z=0.42020000 -4: X=0.65610000 Y=0.71800000 Z=0.57980000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000