CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 23.963617 22.272312 9.826576 90.000000 90.000000 80.400000 ATOM -1: X=0.72797000 Y=0.15483000 Z=0.28860000 MULT= 4 ISPLIT= 8 -1: X=0.27203000 Y=0.84517000 Z=0.71140000 -1: X=0.27203000 Y=0.34517000 Z=0.28860000 -1: X=0.72797000 Y=0.65483000 Z=0.71140000 Zn NPT= 781 R0=.000050000 RMT= 2.03 Z: 30.00000 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=0.25000000 Z=0.13860000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.86140000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.86329000 Y=0.55444000 Z=0.19740000 MULT= 4 ISPLIT= 8 -3: X=0.13671000 Y=0.44556000 Z=0.80260000 -3: X=0.13671000 Y=0.94556000 Z=0.19740000 -3: X=0.86329000 Y=0.05444000 Z=0.80260000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.57940000 Y=0.14510000 Z=0.41200000 MULT= 4 ISPLIT= 8 -4: X=0.42060000 Y=0.85490000 Z=0.58800000 -4: X=0.42060000 Y=0.35490000 Z=0.41200000 -4: X=0.57940000 Y=0.64510000 Z=0.58800000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -5: X=0.88720000 Y=0.13900000 Z=0.11200000 MULT= 4 ISPLIT= 8 -5: X=0.11280000 Y=0.86100000 Z=0.88800000 -5: X=0.11280000 Y=0.36100000 Z=0.11200000 -5: X=0.88720000 Y=0.63900000 Z=0.88800000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -6: X=0.69620000 Y=0.31270000 Z=0.12500000 MULT= 4 ISPLIT= 8 -6: X=0.30380000 Y=0.68730000 Z=0.87500000 -6: X=0.30380000 Y=0.18730000 Z=0.12500000 -6: X=0.69620000 Y=0.81270000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -7: X=0.73680000 Y=0.53430000 Z=0.01600000 MULT= 4 ISPLIT= 8 -7: X=0.26320000 Y=0.46570000 Z=0.98400000 -7: X=0.26320000 Y=0.96570000 Z=0.01600000 -7: X=0.73680000 Y=0.03430000 Z=0.98400000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000