CXZ LATTICE,NONEQUIV.ATOMS 16 5 B2 MODE OF CALC=RELA unit=bohr 22.818443 19.301663 13.175171 90.000000 90.000000 66.800000 ATOM -1: X=0.86570000 Y=0.40480000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.13430000 Y=0.59520000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.51560000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.08 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=0.93560000 Y=0.19160000 Z=0.52320000 MULT= 2 ISPLIT= 8 -3: X=0.06440000 Y=0.80840000 Z=0.52320000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.68620000 Y=0.19150000 Z=0.77130000 MULT= 2 ISPLIT= 8 -4: X=0.31380000 Y=0.80850000 Z=0.77130000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.68630000 Y=0.18940000 Z=0.27210000 MULT= 2 ISPLIT= 8 -5: X=0.31370000 Y=0.81060000 Z=0.27210000 Al NPT= 781 R0=.000100000 RMT= 1.59 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50770000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.76770000 Y=0.00060000 Z=0.27340000 MULT= 2 ISPLIT= 8 -7: X=0.23230000 Y=0.99940000 Z=0.27340000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.72930000 Y=0.18580000 Z=0.02110000 MULT= 2 ISPLIT= 8 -8: X=0.27070000 Y=0.81420000 Z=0.02110000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.96240000 Y=0.79440000 Z=0.33780000 MULT= 2 ISPLIT= 8 -9: X=0.03760000 Y=0.20560000 Z=0.33780000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.54890000 Y=0.16710000 Z=0.20420000 MULT= 2 ISPLIT= 8 -10: X=0.45110000 Y=0.83290000 Z=0.20420000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.64640000 Y=0.18840000 Z=0.52300000 MULT= 2 ISPLIT= 8 -11: X=0.35360000 Y=0.81160000 Z=0.52300000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33780000 Y=0.16970000 Z=0.20570000 MULT= 2 ISPLIT= 8 -12: X=0.66220000 Y=0.83030000 Z=0.20570000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.82530000 Y=0.20490000 Z=0.33690000 MULT= 2 ISPLIT= 8 -13: X=0.17470000 Y=0.79510000 Z=0.33690000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.86740000 Y=0.62200000 Z=0.26980000 MULT= 2 ISPLIT= 8 -14: X=0.13260000 Y=0.37800000 Z=0.26980000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.61720000 Y=0.37420000 Z=0.26110000 MULT= 2 ISPLIT= 8 -15: X=0.38280000 Y=0.62580000 Z=0.26110000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.87740000 Y=0.37410000 Z=0.55900000 MULT= 2 ISPLIT= 8 -16: X=0.12260000 Y=0.62590000 Z=0.55900000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000