CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 11.670949 18.500419 17.787992 90.000000 90.000000 86.300000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.71500000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.28500000 Zn NPT= 781 R0=.000050000 RMT= 1.88 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.85500000 Y=0.13400000 Z=0.00300000 MULT= 4 ISPLIT= 8 -2: X=0.14500000 Y=0.86600000 Z=0.99700000 -2: X=0.14500000 Y=0.36600000 Z=0.00300000 -2: X=0.85500000 Y=0.63400000 Z=0.99700000 Si NPT= 781 R0=.000100000 RMT= 1.32 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.95300000 Y=0.09200000 Z=0.32000000 MULT= 4 ISPLIT= 8 -3: X=0.04700000 Y=0.90800000 Z=0.68000000 -3: X=0.04700000 Y=0.40800000 Z=0.32000000 -3: X=0.95300000 Y=0.59200000 Z=0.68000000 Na NPT= 781 R0=.000100000 RMT= 2.12 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -5: X=0.00000000 Y=0.25000000 Z=0.06500000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.93500000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -6: X=0.64800000 Y=0.11400000 Z=0.10700000 MULT= 4 ISPLIT= 8 -6: X=0.35200000 Y=0.88600000 Z=0.89300000 -6: X=0.35200000 Y=0.38600000 Z=0.10700000 -6: X=0.64800000 Y=0.61400000 Z=0.89300000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.69700000 Y=0.33000000 Z=0.34900000 MULT= 4 ISPLIT= 8 -7: X=0.30300000 Y=0.67000000 Z=0.65100000 -7: X=0.30300000 Y=0.17000000 Z=0.34900000 -7: X=0.69700000 Y=0.83000000 Z=0.65100000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000