CXY LATTICE,NONEQUIV.ATOMS 12 36 Cmc21 MODE OF CALC=RELA unit=bohr 6.636340 38.716709 25.713504 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17069000 Z=0.26219000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.82931000 Z=0.76219000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.06018000 Z=0.21999000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.93982000 Z=0.71999000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.43593000 Z=0.31972000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.56407000 Z=0.81972000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.43239000 Z=0.14827000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.56761000 Z=0.64827000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.20500000 Z=0.66311000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.79500000 Z=0.16311000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.20192000 Z=0.83522000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.79808000 Z=0.33522000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00017000 Z=0.86251000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.99983000 Z=0.36251000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.23093000 Z=0.12026000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.76907000 Z=0.62026000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.34432000 Z=0.41314000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.65568000 Z=0.91314000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.54125000 Z=0.11796000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.45875000 Z=0.61796000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.68959000 Z=0.36473000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.31041000 Z=0.86473000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.11402000 Z=0.56994000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.88598000 Z=0.06994000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000