CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 18.434278 9.909724 17.164382 90.000000 90.000000 72.100000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.91667000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.08333000 Zn NPT= 781 R0=.000050000 RMT= 2.16 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=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.16 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 -3: X=0.69160000 Y=0.25960000 Z=0.08333000 MULT= 4 ISPLIT= 8 -3: X=0.30840000 Y=0.74040000 Z=0.91667000 -3: X=0.30840000 Y=0.24040000 Z=0.08333000 -3: X=0.69160000 Y=0.75960000 Z=0.91667000 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -4: X=0.86690000 Y=0.15940000 Z=0.08333000 MULT= 4 ISPLIT= 8 -4: X=0.13310000 Y=0.84060000 Z=0.91667000 -4: X=0.13310000 Y=0.34060000 Z=0.08333000 -4: X=0.86690000 Y=0.65940000 Z=0.91667000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.63310000 Y=0.34060000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.36690000 Y=0.65940000 Z=0.75000000 -5: X=0.36690000 Y=0.15940000 Z=0.25000000 -5: X=0.63310000 Y=0.84060000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.64 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=0.63310000 Y=0.01930000 Z=0.02380000 MULT= 4 ISPLIT= 8 -6: X=0.36690000 Y=0.98070000 Z=0.97620000 -6: X=0.36690000 Y=0.48070000 Z=0.02380000 -6: X=0.63310000 Y=0.51930000 Z=0.97620000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000