CXZ LATTICE,NONEQUIV.ATOMS 18 5 B2 MODE OF CALC=RELA unit=bohr 37.046191 25.966727 10.089248 90.000000 90.000000 54.080000 ATOM -1: X=0.97620000 Y=0.16540000 Z=0.27160000 MULT= 2 ISPLIT=15 -1: X=0.02380000 Y=0.83460000 Z=0.27160000 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 -2: X=0.52570000 Y=0.32480000 Z=0.00460000 MULT= 2 ISPLIT=15 -2: X=0.47430000 Y=0.67520000 Z=0.00460000 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 -3: X=0.73660000 Y=0.03200000 Z=0.49770000 MULT= 2 ISPLIT=15 -3: X=0.26340000 Y=0.96800000 Z=0.49770000 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 -4: X=0.73690000 Y=0.53220000 Z=0.31460000 MULT= 2 ISPLIT=15 -4: X=0.26310000 Y=0.46780000 Z=0.31460000 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=0.37810000 Y=0.20920000 Z=0.26670000 MULT= 2 ISPLIT=15 -5: X=0.62190000 Y=0.79080000 Z=0.26670000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.88120000 Y=0.68870000 Z=0.02060000 MULT= 2 ISPLIT=15 -6: X=0.11880000 Y=0.31130000 Z=0.02060000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.65870000 Y=0.39810000 Z=0.03950000 MULT= 2 ISPLIT=15 -7: X=0.34130000 Y=0.60190000 Z=0.03950000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.91930000 Y=0.39870000 Z=0.00200000 MULT= 2 ISPLIT=15 -8: X=0.08070000 Y=0.60130000 Z=0.00200000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.82950000 Y=0.12550000 Z=0.28420000 MULT= 2 ISPLIT=15 -9: X=0.17050000 Y=0.87450000 Z=0.28420000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.57850000 Y=0.09610000 Z=0.26310000 MULT= 2 ISPLIT=15 -10: X=0.42150000 Y=0.90390000 Z=0.26310000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.03610000 MULT= 1 ISPLIT=15 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.00000000 Z=0.49640000 MULT= 1 ISPLIT=15 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.50000000 Z=0.25480000 MULT= 1 ISPLIT=15 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.50000000 Z=0.75610000 MULT= 1 ISPLIT=15 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.88100000 Y=0.37370000 Z=0.50780000 MULT= 2 ISPLIT=15 -15: X=0.11900000 Y=0.62630000 Z=0.50780000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.76760000 Y=0.65270000 Z=0.03880000 MULT= 2 ISPLIT=15 -16: X=0.23240000 Y=0.34730000 Z=0.03880000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.60370000 Y=0.13520000 Z=0.76300000 MULT= 2 ISPLIT=15 -17: X=0.39630000 Y=0.86480000 Z=0.76300000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.27520000 Y=0.13070000 Z=0.28720000 MULT= 2 ISPLIT=15 -18: X=0.72480000 Y=0.86930000 Z=0.28720000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000