CXZ LATTICE,NONEQUIV.ATOMS 14 15 B2/b MODE OF CALC=RELA unit=bohr 46.796044 24.466284 14.816776 90.000000 90.000000 89.170000 ATOM -1: X=0.94310000 Y=0.11940000 Z=0.50310000 MULT= 4 ISPLIT= 8 -1: X=0.05690000 Y=0.88060000 Z=0.49690000 -1: X=0.05690000 Y=0.38060000 Z=0.50310000 -1: X=0.94310000 Y=0.61940000 Z=0.49690000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -2: X=0.64180000 Y=0.27690000 Z=0.43390000 MULT= 4 ISPLIT= 8 -2: X=0.35820000 Y=0.72310000 Z=0.56610000 -2: X=0.35820000 Y=0.22310000 Z=0.43390000 -2: X=0.64180000 Y=0.77690000 Z=0.56610000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.85790000 Y=0.01330000 Z=0.06020000 MULT= 4 ISPLIT= 8 -3: X=0.14210000 Y=0.98670000 Z=0.93980000 -3: X=0.14210000 Y=0.48670000 Z=0.06020000 -3: X=0.85790000 Y=0.51330000 Z=0.93980000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.60450000 Y=0.12930000 Z=0.10730000 MULT= 4 ISPLIT= 8 -4: X=0.39550000 Y=0.87070000 Z=0.89270000 -4: X=0.39550000 Y=0.37070000 Z=0.10730000 -4: X=0.60450000 Y=0.62930000 Z=0.89270000 P NPT= 781 R0=.000100000 RMT= 1.82 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.57100000 Y=0.13320000 Z=0.34920000 MULT= 4 ISPLIT= 8 -5: X=0.42900000 Y=0.86680000 Z=0.65080000 -5: X=0.42900000 Y=0.36680000 Z=0.34920000 -5: X=0.57100000 Y=0.63320000 Z=0.65080000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.93060000 Y=0.58120000 Z=0.12220000 MULT= 4 ISPLIT= 8 -6: X=0.06940000 Y=0.41880000 Z=0.87780000 -6: X=0.06940000 Y=0.91880000 Z=0.12220000 -6: X=0.93060000 Y=0.08120000 Z=0.87780000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.71180000 Y=0.12970000 Z=0.45030000 MULT= 4 ISPLIT= 8 -7: X=0.28820000 Y=0.87030000 Z=0.54970000 -7: X=0.28820000 Y=0.37030000 Z=0.45030000 -7: X=0.71180000 Y=0.62970000 Z=0.54970000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.65010000 Y=0.26040000 Z=0.10630000 MULT= 4 ISPLIT= 8 -8: X=0.34990000 Y=0.73960000 Z=0.89370000 -8: X=0.34990000 Y=0.23960000 Z=0.10630000 -8: X=0.65010000 Y=0.76040000 Z=0.89370000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.93160000 Y=0.14880000 Z=0.11310000 MULT= 4 ISPLIT= 8 -9: X=0.06840000 Y=0.85120000 Z=0.88690000 -9: X=0.06840000 Y=0.35120000 Z=0.11310000 -9: X=0.93160000 Y=0.64880000 Z=0.88690000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.84910000 Y=0.00260000 Z=0.38780000 MULT= 4 ISPLIT= 8 -10: X=0.15090000 Y=0.99740000 Z=0.61220000 -10: X=0.15090000 Y=0.49740000 Z=0.38780000 -10: X=0.84910000 Y=0.50260000 Z=0.61220000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.84140000 Y=0.36670000 Z=0.15120000 MULT= 4 ISPLIT= 8 -11: X=0.15860000 Y=0.63330000 Z=0.84880000 -11: X=0.15860000 Y=0.13330000 Z=0.15120000 -11: X=0.84140000 Y=0.86670000 Z=0.84880000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.71290000 Y=0.40410000 Z=0.37150000 MULT= 4 ISPLIT= 8 -12: X=0.28710000 Y=0.59590000 Z=0.62850000 -12: X=0.28710000 Y=0.09590000 Z=0.37150000 -12: X=0.71290000 Y=0.90410000 Z=0.62850000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.78680000 Y=0.14390000 Z=0.11630000 MULT= 4 ISPLIT= 8 -13: X=0.21320000 Y=0.85610000 Z=0.88370000 -13: X=0.21320000 Y=0.35610000 Z=0.11630000 -13: X=0.78680000 Y=0.64390000 Z=0.88370000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.94750000 Y=0.37130000 Z=0.41420000 MULT= 4 ISPLIT= 8 -14: X=0.05250000 Y=0.62870000 Z=0.58580000 -14: X=0.05250000 Y=0.12870000 Z=0.41420000 -14: X=0.94750000 Y=0.87130000 Z=0.58580000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000