CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 31.429925 22.272312 18.114915 90.000000 90.000000 89.410000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.58100000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.41900000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 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=0.21400000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.78600000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.88800000 Y=0.51300000 Z=0.23900000 MULT= 4 ISPLIT=15 -3: X=0.11200000 Y=0.48700000 Z=0.76100000 -3: X=0.11200000 Y=0.98700000 Z=0.23900000 -3: X=0.88800000 Y=0.01300000 Z=0.76100000 Tl NPT= 781 R0=.000005000 RMT= 2.00000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66800000 Y=0.02400000 Z=0.35100000 MULT= 4 ISPLIT=15 -4: X=0.33200000 Y=0.97600000 Z=0.64900000 -4: X=0.33200000 Y=0.47600000 Z=0.35100000 -4: X=0.66800000 Y=0.52400000 Z=0.64900000 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=0.79300000 Y=0.13000000 Z=0.32000000 MULT= 4 ISPLIT=15 -5: X=0.20700000 Y=0.87000000 Z=0.68000000 -5: X=0.20700000 Y=0.37000000 Z=0.32000000 -5: X=0.79300000 Y=0.63000000 Z=0.68000000 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=0.70600000 Y=0.08300000 Z=0.10400000 MULT= 4 ISPLIT=15 -6: X=0.29400000 Y=0.91700000 Z=0.89600000 -6: X=0.29400000 Y=0.41700000 Z=0.10400000 -6: X=0.70600000 Y=0.58300000 Z=0.89600000 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=0.83900000 Y=0.17000000 Z=0.08200000 MULT= 4 ISPLIT=15 -7: X=0.16100000 Y=0.83000000 Z=0.91800000 -7: X=0.16100000 Y=0.33000000 Z=0.08200000 -7: X=0.83900000 Y=0.67000000 Z=0.91800000 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=0.74700000 Y=0.42800000 Z=0.04800000 MULT= 4 ISPLIT=15 -8: X=0.25300000 Y=0.57200000 Z=0.95200000 -8: X=0.25300000 Y=0.07200000 Z=0.04800000 -8: X=0.74700000 Y=0.92800000 Z=0.95200000 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=0.66400000 Y=0.22700000 Z=0.27300000 MULT= 4 ISPLIT=15 -9: X=0.33600000 Y=0.77300000 Z=0.72700000 -9: X=0.33600000 Y=0.27300000 Z=0.27300000 -9: X=0.66400000 Y=0.72700000 Z=0.72700000 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=0.92200000 Y=0.01800000 Z=0.35700000 MULT= 4 ISPLIT=15 -10: X=0.07800000 Y=0.98200000 Z=0.64300000 -10: X=0.07800000 Y=0.48200000 Z=0.35700000 -10: X=0.92200000 Y=0.51800000 Z=0.64300000 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=0.53200000 Y=0.08200000 Z=0.48400000 MULT= 4 ISPLIT=15 -11: X=0.46800000 Y=0.91800000 Z=0.51600000 -11: X=0.46800000 Y=0.41800000 Z=0.48400000 -11: X=0.53200000 Y=0.58200000 Z=0.51600000 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=0.85200000 Y=0.31800000 Z=0.41400000 MULT= 4 ISPLIT=15 -12: X=0.14800000 Y=0.68200000 Z=0.58600000 -12: X=0.14800000 Y=0.18200000 Z=0.41400000 -12: X=0.85200000 Y=0.81800000 Z=0.58600000 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