CXZ LATTICE,NONEQUIV.ATOMS 9 5 B2 MODE OF CALC=RELA unit=bohr 24.233848 24.931157 8.326133 90.000000 90.000000 81.433000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.46 Z: 47.00000 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=0.50000000 Z=0.94090000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.46 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.99953000 Y=0.24993000 Z=0.47000000 MULT= 2 ISPLIT= 8 -3: X=0.00047000 Y=0.75007000 Z=0.47000000 Ag NPT= 781 R0=.000010000 RMT= 2.46 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75543000 Y=0.62340000 Z=0.43060000 MULT= 2 ISPLIT= 8 -4: X=0.24457000 Y=0.37660000 Z=0.43060000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75534000 Y=0.12335000 Z=0.49980000 MULT= 2 ISPLIT= 8 -5: X=0.24466000 Y=0.87665000 Z=0.49980000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.85662000 Y=0.44958000 Z=0.31400000 MULT= 2 ISPLIT= 8 -6: X=0.14338000 Y=0.55042000 Z=0.31400000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -7: X=0.64341000 Y=0.05053000 Z=0.11440000 MULT= 2 ISPLIT= 8 -7: X=0.35659000 Y=0.94947000 Z=0.11440000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -8: X=0.88832000 Y=0.16765000 Z=0.14380000 MULT= 2 ISPLIT= 8 -8: X=0.11168000 Y=0.83235000 Z=0.14380000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -9: X=0.61167000 Y=0.33252000 Z=0.28530000 MULT= 2 ISPLIT= 8 -9: X=0.38833000 Y=0.66748000 Z=0.28530000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000