CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 32.002512 22.642699 18.477742 90.000000 90.000000 88.710000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.87920000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.12080000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 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=0.28360000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.71640000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.88680000 Y=0.52110000 Z=0.24650000 MULT= 4 ISPLIT=15 -3: X=0.11320000 Y=0.47890000 Z=0.75350000 -3: X=0.11320000 Y=0.97890000 Z=0.24650000 -3: X=0.88680000 Y=0.02110000 Z=0.75350000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65694000 Y=0.02267000 Z=0.15365000 MULT= 4 ISPLIT=15 -4: X=0.34306000 Y=0.97733000 Z=0.84635000 -4: X=0.34306000 Y=0.47733000 Z=0.15365000 -4: X=0.65694000 Y=0.52267000 Z=0.84635000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.79099000 Y=0.12764000 Z=0.17151000 MULT= 4 ISPLIT=15 -5: X=0.20901000 Y=0.87236000 Z=0.82849000 -5: X=0.20901000 Y=0.37236000 Z=0.17151000 -5: X=0.79099000 Y=0.62764000 Z=0.82849000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.70954000 Y=0.08615000 Z=0.39294000 MULT= 4 ISPLIT=15 -6: X=0.29046000 Y=0.91385000 Z=0.60706000 -6: X=0.29046000 Y=0.41385000 Z=0.39294000 -6: X=0.70954000 Y=0.58615000 Z=0.60706000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83480000 Y=0.17200000 Z=0.40090000 MULT= 4 ISPLIT=15 -7: X=0.16520000 Y=0.82800000 Z=0.59910000 -7: X=0.16520000 Y=0.32800000 Z=0.40090000 -7: X=0.83480000 Y=0.67200000 Z=0.59910000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.73970000 Y=0.56170000 Z=0.03980000 MULT= 4 ISPLIT=15 -8: X=0.26030000 Y=0.43830000 Z=0.96020000 -8: X=0.26030000 Y=0.93830000 Z=0.03980000 -8: X=0.73970000 Y=0.06170000 Z=0.96020000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.66590000 Y=0.21520000 Z=0.21650000 MULT= 4 ISPLIT=15 -9: X=0.33410000 Y=0.78480000 Z=0.78350000 -9: X=0.33410000 Y=0.28480000 Z=0.21650000 -9: X=0.66590000 Y=0.71520000 Z=0.78350000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.91160000 Y=0.01840000 Z=0.13360000 MULT= 4 ISPLIT=15 -10: X=0.08840000 Y=0.98160000 Z=0.86640000 -10: X=0.08840000 Y=0.48160000 Z=0.13360000 -10: X=0.91160000 Y=0.51840000 Z=0.86640000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.53100000 Y=0.07120000 Z=0.03400000 MULT= 4 ISPLIT=15 -11: X=0.46900000 Y=0.92880000 Z=0.96600000 -11: X=0.46900000 Y=0.42880000 Z=0.03400000 -11: X=0.53100000 Y=0.57120000 Z=0.96600000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.84910000 Y=0.29810000 Z=0.07660000 MULT= 4 ISPLIT=15 -12: X=0.15090000 Y=0.70190000 Z=0.92340000 -12: X=0.15090000 Y=0.20190000 Z=0.07660000 -12: X=0.84910000 Y=0.79810000 Z=0.92340000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000