CXZ LATTICE,NONEQUIV.ATOMS 20 5 B2 MODE OF CALC=RELA unit=bohr 44.830351 16.403390 10.672039 90.000000 90.000000 84.127000 ATOM -1: X=0.74100000 Y=0.18750000 Z=0.53470000 MULT= 2 ISPLIT= 8 -1: X=0.25900000 Y=0.81250000 Z=0.53470000 Bi NPT= 781 R0=.000005000 RMT= 2.09 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.69208000 Y=0.45620000 Z=0.09450000 MULT= 2 ISPLIT= 8 -2: X=0.30792000 Y=0.54380000 Z=0.09450000 Bi NPT= 781 R0=.000005000 RMT= 2.09 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.85229000 Y=0.24430000 Z=0.03940000 MULT= 2 ISPLIT= 8 -3: X=0.14771000 Y=0.75570000 Z=0.03940000 Bi NPT= 781 R0=.000005000 RMT= 2.09 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.92368000 Y=0.59440000 Z=0.01730000 MULT= 2 ISPLIT= 8 -4: X=0.07632000 Y=0.40560000 Z=0.01730000 Bi NPT= 781 R0=.000005000 RMT= 2.09 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.96290000 Y=0.32320000 Z=0.51720000 MULT= 2 ISPLIT= 8 -5: X=0.03710000 Y=0.67680000 Z=0.51720000 Bi NPT= 781 R0=.000005000 RMT= 2.09 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.62610000 Y=0.07440000 Z=0.05620000 MULT= 2 ISPLIT= 8 -6: X=0.37390000 Y=0.92560000 Z=0.05620000 Mo NPT= 781 R0=.000010000 RMT= 1.75 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Mo NPT= 781 R0=.000010000 RMT= 1.75 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.77910000 Y=0.30980000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.22090000 Y=0.69020000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -9: X=0.72420000 Y=0.65230000 Z=0.26500000 MULT= 2 ISPLIT= 8 -9: X=0.27580000 Y=0.34770000 Z=0.26500000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -10: X=0.89610000 Y=0.40540000 Z=0.24800000 MULT= 2 ISPLIT= 8 -10: X=0.10390000 Y=0.59460000 Z=0.24800000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -11: X=0.60790000 Y=0.57040000 Z=0.25500000 MULT= 2 ISPLIT= 8 -11: X=0.39210000 Y=0.42960000 Z=0.25500000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -12: X=0.00000000 Y=0.50000000 Z=0.32400000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.58 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 -13: X=0.00000000 Y=0.50000000 Z=0.80500000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.58 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 -14: X=0.67060000 Y=0.01480000 Z=0.30400000 MULT= 2 ISPLIT= 8 -14: X=0.32940000 Y=0.98520000 Z=0.30400000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -15: X=0.17580000 Y=0.16300000 Z=0.37100000 MULT= 2 ISPLIT= 8 -15: X=0.82420000 Y=0.83700000 Z=0.37100000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -16: X=0.57350000 Y=0.23260000 Z=0.13300000 MULT= 2 ISPLIT= 8 -16: X=0.42650000 Y=0.76740000 Z=0.13300000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -17: X=0.89340000 Y=0.08410000 Z=0.38000000 MULT= 2 ISPLIT= 8 -17: X=0.10660000 Y=0.91590000 Z=0.38000000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -18: X=0.44040000 Y=0.05240000 Z=0.31300000 MULT= 2 ISPLIT= 8 -18: X=0.55960000 Y=0.94760000 Z=0.31300000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -19: X=0.51250000 Y=0.16540000 Z=0.66800000 MULT= 2 ISPLIT= 8 -19: X=0.48750000 Y=0.83460000 Z=0.66800000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -20: X=0.67990000 Y=0.35820000 Z=0.44900000 MULT= 2 ISPLIT= 8 -20: X=0.32010000 Y=0.64180000 Z=0.44900000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000