CXZ LATTICE,NONEQUIV.ATOMS 29 5 B2 MODE OF CALC=RELA unit=bohr 65.145096 16.337249 10.659945 90.000000 90.000000 80.303000 ATOM -1: X=0.24390000 Y=0.18230000 Z=0.48800000 MULT= 2 ISPLIT= 8 -1: X=0.75610000 Y=0.81770000 Z=0.48800000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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=0.70990000 Y=0.46750000 Z=0.44100000 MULT= 2 ISPLIT= 8 -2: X=0.29010000 Y=0.53250000 Z=0.44100000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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=0.82090000 Y=0.22430000 Z=0.47900000 MULT= 2 ISPLIT= 8 -3: X=0.17910000 Y=0.77570000 Z=0.47900000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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=0.63160000 Y=0.43110000 Z=0.01700000 MULT= 2 ISPLIT= 8 -4: X=0.36840000 Y=0.56890000 Z=0.01700000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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=0.89420000 Y=0.27200000 Z=0.00900000 MULT= 2 ISPLIT= 8 -5: X=0.10580000 Y=0.72800000 Z=0.00900000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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=0.55040000 Y=0.38800000 Z=0.48600000 MULT= 2 ISPLIT= 8 -6: X=0.44960000 Y=0.61200000 Z=0.48600000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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 -7: X=0.97470000 Y=0.32890000 Z=0.49000000 MULT= 2 ISPLIT= 8 -7: X=0.02530000 Y=0.67110000 Z=0.49000000 Bi NPT= 781 R0=.000005000 RMT= 2.08 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Mo NPT= 781 R0=.000010000 RMT= 1.71 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 -9: X=0.57900000 Y=0.06200000 Z=0.00200000 MULT= 2 ISPLIT= 8 -9: X=0.42100000 Y=0.93800000 Z=0.00200000 Mo NPT= 781 R0=.000010000 RMT= 1.71 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 -10: X=0.66230000 Y=0.10120000 Z=0.48300000 MULT= 2 ISPLIT= 8 -10: X=0.33770000 Y=0.89880000 Z=0.48300000 Mo NPT= 781 R0=.000010000 RMT= 1.71 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 -11: X=0.76950000 Y=0.31800000 Z=0.29900000 MULT= 2 ISPLIT= 8 -11: X=0.23050000 Y=0.68200000 Z=0.29900000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.73070000 Y=0.66200000 Z=0.27200000 MULT= 2 ISPLIT= 8 -12: X=0.26930000 Y=0.33800000 Z=0.27200000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.84870000 Y=0.36800000 Z=0.28700000 MULT= 2 ISPLIT= 8 -13: X=0.15130000 Y=0.63200000 Z=0.28700000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.65420000 Y=0.59300000 Z=0.27400000 MULT= 2 ISPLIT= 8 -14: X=0.34580000 Y=0.40700000 Z=0.27400000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.92950000 Y=0.43700000 Z=0.23300000 MULT= 2 ISPLIT= 8 -15: X=0.07050000 Y=0.56300000 Z=0.23300000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.57480000 Y=0.53800000 Z=0.23500000 MULT= 2 ISPLIT= 8 -16: X=0.42520000 Y=0.46200000 Z=0.23500000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.00000000 Y=0.50000000 Z=0.29600000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.00000000 Y=0.50000000 Z=0.78700000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.53890000 Y=0.13800000 Z=0.18500000 MULT= 2 ISPLIT= 8 -19: X=0.46110000 Y=0.86200000 Z=0.18500000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.92960000 Y=0.11500000 Z=0.36000000 MULT= 2 ISPLIT= 8 -20: X=0.07040000 Y=0.88500000 Z=0.36000000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -21: X=0.38490000 Y=0.01200000 Z=0.22100000 MULT= 2 ISPLIT= 8 -21: X=0.61510000 Y=0.98800000 Z=0.22100000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -22: X=0.89750000 Y=0.83600000 Z=0.27600000 MULT= 2 ISPLIT= 8 -22: X=0.10250000 Y=0.16400000 Z=0.27600000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -23: X=0.62780000 Y=0.27100000 Z=0.39700000 MULT= 2 ISPLIT= 8 -23: X=0.37220000 Y=0.72900000 Z=0.39700000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -24: X=0.84220000 Y=0.09000000 Z=0.09800000 MULT= 2 ISPLIT= 8 -24: X=0.15780000 Y=0.91000000 Z=0.09800000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -25: X=0.69280000 Y=0.04600000 Z=0.23000000 MULT= 2 ISPLIT= 8 -25: X=0.30720000 Y=0.95400000 Z=0.23000000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -26: X=0.69380000 Y=0.18500000 Z=0.68500000 MULT= 2 ISPLIT= 8 -26: X=0.30620000 Y=0.81500000 Z=0.68500000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -27: X=0.46470000 Y=0.13800000 Z=0.36400000 MULT= 2 ISPLIT= 8 -27: X=0.53530000 Y=0.86200000 Z=0.36400000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -28: X=0.51490000 Y=0.15500000 Z=0.66300000 MULT= 2 ISPLIT= 8 -28: X=0.48510000 Y=0.84500000 Z=0.66300000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -29: X=0.70200000 Y=0.38000000 Z=0.06600000 MULT= 2 ISPLIT= 8 -29: X=0.29800000 Y=0.62000000 Z=0.06600000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000