CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 12.664189 19.793747 12.760376 90.000000 90.000000 88.773000 ATOM -1: X=0.75490000 Y=0.74690000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.24510000 Y=0.25310000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.21770000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.78230000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.74720000 Y=0.12090000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.25280000 Y=0.87910000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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=0.00000000 Z=0.24950000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.75050000 Sb NPT= 781 R0=.000010000 RMT= 2.46 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=0.72760000 Y=0.37940000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.27240000 Y=0.62060000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.46 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000