CXZ LATTICE,NONEQUIV.ATOMS 16 15 B2/b MODE OF CALC=RELA unit=bohr 38.762062 34.806488 10.442627 90.000000 90.000000 59.693000 ATOM -1: X=0.64551000 Y=0.33202000 Z=0.19980000 MULT= 4 ISPLIT= 8 -1: X=0.35449000 Y=0.66798000 Z=0.80020000 -1: X=0.35449000 Y=0.16798000 Z=0.19980000 -1: X=0.64551000 Y=0.83202000 Z=0.80020000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 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=0.61250000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.38750000 Mo NPT= 781 R0=.000010000 RMT= 1.66 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.81700000 Y=0.02489000 Z=0.19470000 MULT= 4 ISPLIT= 8 -3: X=0.18300000 Y=0.97511000 Z=0.80530000 -3: X=0.18300000 Y=0.47511000 Z=0.19470000 -3: X=0.81700000 Y=0.52489000 Z=0.80530000 Mo NPT= 781 R0=.000010000 RMT= 1.66 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.97027000 Y=0.40653000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.02973000 Y=0.59347000 Z=0.75000000 -4: X=0.02973000 Y=0.09347000 Z=0.25000000 -4: X=0.97027000 Y=0.90653000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 1.66 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.83454000 Y=0.36221000 Z=0.14390000 MULT= 4 ISPLIT= 8 -5: X=0.16546000 Y=0.63779000 Z=0.85610000 -5: X=0.16546000 Y=0.13779000 Z=0.14390000 -5: X=0.83454000 Y=0.86221000 Z=0.85610000 Mo NPT= 781 R0=.000010000 RMT= 1.66 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.82420000 Y=0.11180000 Z=0.16200000 MULT= 4 ISPLIT= 8 -6: X=0.17580000 Y=0.88820000 Z=0.83800000 -6: X=0.17580000 Y=0.38820000 Z=0.16200000 -6: X=0.82420000 Y=0.61180000 Z=0.83800000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.82030000 Y=0.28010000 Z=0.09400000 MULT= 4 ISPLIT= 8 -7: X=0.17970000 Y=0.71990000 Z=0.90600000 -7: X=0.17970000 Y=0.21990000 Z=0.09400000 -7: X=0.82030000 Y=0.78010000 Z=0.90600000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -8: X=0.87300000 Y=0.45490000 Z=0.07500000 MULT= 4 ISPLIT= 8 -8: X=0.12700000 Y=0.54510000 Z=0.92500000 -8: X=0.12700000 Y=0.04510000 Z=0.07500000 -8: X=0.87300000 Y=0.95490000 Z=0.92500000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -9: X=0.62290000 Y=0.02660000 Z=0.07300000 MULT= 4 ISPLIT= 8 -9: X=0.37710000 Y=0.97340000 Z=0.92700000 -9: X=0.37710000 Y=0.47340000 Z=0.07300000 -9: X=0.62290000 Y=0.52660000 Z=0.92700000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -10: X=0.97650000 Y=0.16410000 Z=0.51700000 MULT= 4 ISPLIT= 8 -10: X=0.02350000 Y=0.83590000 Z=0.48300000 -10: X=0.02350000 Y=0.33590000 Z=0.51700000 -10: X=0.97650000 Y=0.66410000 Z=0.48300000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -11: X=0.72160000 Y=0.06770000 Z=0.36300000 MULT= 4 ISPLIT= 8 -11: X=0.27840000 Y=0.93230000 Z=0.63700000 -11: X=0.27840000 Y=0.43230000 Z=0.36300000 -11: X=0.72160000 Y=0.56770000 Z=0.63700000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -12: X=0.57570000 Y=0.19770000 Z=0.30200000 MULT= 4 ISPLIT= 8 -12: X=0.42430000 Y=0.80230000 Z=0.69800000 -12: X=0.42430000 Y=0.30230000 Z=0.30200000 -12: X=0.57570000 Y=0.69770000 Z=0.69800000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -13: X=0.92640000 Y=0.31960000 Z=0.30000000 MULT= 4 ISPLIT= 8 -13: X=0.07360000 Y=0.68040000 Z=0.70000000 -13: X=0.07360000 Y=0.18040000 Z=0.30000000 -13: X=0.92640000 Y=0.81960000 Z=0.70000000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -14: X=0.77040000 Y=0.41570000 Z=0.37000000 MULT= 4 ISPLIT= 8 -14: X=0.22960000 Y=0.58430000 Z=0.63000000 -14: X=0.22960000 Y=0.08430000 Z=0.37000000 -14: X=0.77040000 Y=0.91570000 Z=0.63000000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -15: X=0.96820000 Y=0.14230000 Z=0.02100000 MULT= 4 ISPLIT= 8 -15: X=0.03180000 Y=0.85770000 Z=0.97900000 -15: X=0.03180000 Y=0.35770000 Z=0.02100000 -15: X=0.96820000 Y=0.64230000 Z=0.97900000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -16: X=0.97130000 Y=0.49670000 Z=0.28700000 MULT= 4 ISPLIT= 8 -16: X=0.02870000 Y=0.50330000 Z=0.71300000 -16: X=0.02870000 Y=0.00330000 Z=0.28700000 -16: X=0.97130000 Y=0.99670000 Z=0.71300000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000