CXZ LATTICE,NONEQUIV.ATOMS 8 15 B2/b MODE OF CALC=RELA unit=bohr 10.240426 20.318335 17.735080 90.000000 90.000000 80.330000 ATOM -1: X=0.73900000 Y=0.00100000 Z=0.07800000 MULT= 4 ISPLIT= 8 -1: X=0.26100000 Y=0.99900000 Z=0.92200000 -1: X=0.26100000 Y=0.49900000 Z=0.07800000 -1: X=0.73900000 Y=0.50100000 Z=0.92200000 Na NPT= 781 R0=.000100000 RMT= 2.11 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.11 Z: 11.00000 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=0.25000000 Z=0.41800000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.58200000 Na NPT= 781 R0=.000100000 RMT= 2.11 Z: 11.00000 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=0.25000000 Z=0.74900000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.25100000 Pt NPT= 781 R0=.000005000 RMT= 2.08 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 -5: X=0.00000000 Y=0.25000000 Z=0.08400000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.91600000 Pt NPT= 781 R0=.000005000 RMT= 2.08 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 -6: X=0.65000000 Y=0.35200000 Z=0.10100000 MULT= 4 ISPLIT= 8 -6: X=0.35000000 Y=0.64800000 Z=0.89900000 -6: X=0.35000000 Y=0.14800000 Z=0.10100000 -6: X=0.65000000 Y=0.85200000 Z=0.89900000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -7: X=0.90500000 Y=0.64900000 Z=0.08500000 MULT= 4 ISPLIT= 8 -7: X=0.09500000 Y=0.35100000 Z=0.91500000 -7: X=0.09500000 Y=0.85100000 Z=0.08500000 -7: X=0.90500000 Y=0.14900000 Z=0.91500000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -8: X=0.85400000 Y=0.14800000 Z=0.23500000 MULT= 4 ISPLIT= 8 -8: X=0.14600000 Y=0.85200000 Z=0.76500000 -8: X=0.14600000 Y=0.35200000 Z=0.23500000 -8: X=0.85400000 Y=0.64800000 Z=0.76500000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000