CXZ LATTICE,NONEQUIV.ATOMS 23 12 B2/m MODE OF CALC=RELA unit=bohr 48.206914 36.263845 6.481761 90.000000 90.000000 62.100000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08370000 Y=0.06250000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.91630000 Y=0.93750000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21090000 Y=0.07050000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.78910000 Y=0.92950000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.80090000 Y=0.10040000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.19910000 Y=0.89960000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.40260000 Y=0.06540000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.59740000 Y=0.93460000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.48720000 Y=0.12600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.51280000 Y=0.87400000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.59860000 Y=0.16510000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.40140000 Y=0.83490000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.88170000 Y=0.20010000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.11830000 Y=0.79990000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.99740000 Y=0.24720000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.00260000 Y=0.75280000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.88230000 Y=0.71200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.11770000 Y=0.28800000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.72190000 Y=0.29300000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.27810000 Y=0.70700000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.71070000 Y=0.65460000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.28930000 Y=0.34540000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.85580000 Y=0.39640000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.14420000 Y=0.60360000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.84010000 Y=0.58200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.15990000 Y=0.41800000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.56740000 Y=0.42920000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.43260000 Y=0.57080000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.97610000 Y=0.43180000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.02390000 Y=0.56820000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.72960000 Y=0.46550000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.27040000 Y=0.53450000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.34 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.66960000 Y=0.00850000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.33040000 Y=0.99150000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.69110000 Y=0.18410000 Z=0.00000000 MULT= 2 ISPLIT= 8 -19: X=0.30890000 Y=0.81590000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.30350000 Y=0.20150000 Z=0.00000000 MULT= 2 ISPLIT= 8 -20: X=0.69650000 Y=0.79850000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.53160000 Y=0.31970000 Z=0.00000000 MULT= 2 ISPLIT= 8 -21: X=0.46840000 Y=0.68030000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.41060000 Y=0.28130000 Z=0.00000000 MULT= 2 ISPLIT= 8 -22: X=0.58940000 Y=0.71870000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.60890000 Y=0.53200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -23: X=0.39110000 Y=0.46800000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000