CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 28.483842 20.361799 6.821911 90.000000 90.000000 53.410000 ATOM -1: X=0.88620000 Y=0.63910000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.11380000 Y=0.36090000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.86690000 Y=0.05190000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.13310000 Y=0.94810000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41690000 Y=0.31150000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.58310000 Y=0.68850000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75450000 Y=0.37970000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.24550000 Y=0.62030000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.65840000 Y=0.11860000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.34160000 Y=0.88140000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000