CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 32.493841 23.217175 18.935056 90.000000 90.000000 88.650000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.60500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.39500000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.21800000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.78200000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.88700000 Y=0.52000000 Z=0.23900000 MULT= 4 ISPLIT=15 -3: X=0.11300000 Y=0.48000000 Z=0.76100000 -3: X=0.11300000 Y=0.98000000 Z=0.23900000 -3: X=0.88700000 Y=0.02000000 Z=0.76100000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65900000 Y=0.02700000 Z=0.34500000 MULT= 4 ISPLIT=15 -4: X=0.34100000 Y=0.97300000 Z=0.65500000 -4: X=0.34100000 Y=0.47300000 Z=0.34500000 -4: X=0.65900000 Y=0.52700000 Z=0.65500000 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=0.79200000 Y=0.12700000 Z=0.32000000 MULT= 4 ISPLIT=15 -5: X=0.20800000 Y=0.87300000 Z=0.68000000 -5: X=0.20800000 Y=0.37300000 Z=0.32000000 -5: X=0.79200000 Y=0.62700000 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=0.70900000 Y=0.08100000 Z=0.10600000 MULT= 4 ISPLIT=15 -6: X=0.29100000 Y=0.91900000 Z=0.89400000 -6: X=0.29100000 Y=0.41900000 Z=0.10600000 -6: X=0.70900000 Y=0.58100000 Z=0.89400000 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=0.83800000 Y=0.17000000 Z=0.08700000 MULT= 4 ISPLIT=15 -7: X=0.16200000 Y=0.83000000 Z=0.91300000 -7: X=0.16200000 Y=0.33000000 Z=0.08700000 -7: X=0.83800000 Y=0.67000000 Z=0.91300000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.75700000 Y=0.42800000 Z=0.04500000 MULT= 4 ISPLIT=15 -8: X=0.24300000 Y=0.57200000 Z=0.95500000 -8: X=0.24300000 Y=0.07200000 Z=0.04500000 -8: X=0.75700000 Y=0.92800000 Z=0.95500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 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=0.22300000 Z=0.27300000 MULT= 4 ISPLIT=15 -9: X=0.33600000 Y=0.77700000 Z=0.72700000 -9: X=0.33600000 Y=0.27700000 Z=0.27300000 -9: X=0.66400000 Y=0.72300000 Z=0.72700000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.91800000 Y=0.01900000 Z=0.36500000 MULT= 4 ISPLIT=15 -10: X=0.08200000 Y=0.98100000 Z=0.63500000 -10: X=0.08200000 Y=0.48100000 Z=0.36500000 -10: X=0.91800000 Y=0.51900000 Z=0.63500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 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=0.08200000 Z=0.46700000 MULT= 4 ISPLIT=15 -11: X=0.46900000 Y=0.91800000 Z=0.53300000 -11: X=0.46900000 Y=0.41800000 Z=0.46700000 -11: X=0.53100000 Y=0.58200000 Z=0.53300000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.85300000 Y=0.30600000 Z=0.40900000 MULT= 4 ISPLIT=15 -12: X=0.14700000 Y=0.69400000 Z=0.59100000 -12: X=0.14700000 Y=0.19400000 Z=0.40900000 -12: X=0.85300000 Y=0.80600000 Z=0.59100000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000