CXZ LATTICE,NONEQUIV.ATOMS 15 5 B2 MODE OF CALC=RELA unit=bohr 34.725607 19.983854 18.116804 90.000000 90.000000 89.880000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.76000000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 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=0.50000000 Z=0.30000000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.74720000 Y=0.49830000 Z=0.26700000 MULT= 2 ISPLIT= 8 -3: X=0.25280000 Y=0.50170000 Z=0.26700000 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.72860000 Y=0.21550000 Z=0.00400000 MULT= 2 ISPLIT= 8 -4: X=0.27140000 Y=0.78450000 Z=0.00400000 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.51980000 Y=0.22760000 Z=0.50000000 MULT= 2 ISPLIT= 8 -5: X=0.48020000 Y=0.77240000 Z=0.50000000 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37520000 Y=0.19820000 Z=0.21600000 MULT= 2 ISPLIT= 8 -6: X=0.62480000 Y=0.80180000 Z=0.21600000 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.87510000 Y=0.21460000 Z=0.28300000 MULT= 2 ISPLIT= 8 -7: X=0.12490000 Y=0.78540000 Z=0.28300000 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.73030000 Y=0.24810000 Z=0.28000000 MULT= 2 ISPLIT= 8 -8: X=0.26970000 Y=0.75190000 Z=0.28000000 Te NPT= 781 R0=.000010000 RMT= 2.31 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.51940000 Y=0.24180000 Z=0.23700000 MULT= 2 ISPLIT= 8 -9: X=0.48060000 Y=0.75820000 Z=0.23700000 Te NPT= 781 R0=.000010000 RMT= 2.31 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.76410000 Y=0.74600000 Z=0.23200000 MULT= 2 ISPLIT= 8 -10: X=0.23590000 Y=0.25400000 Z=0.23200000 Te NPT= 781 R0=.000010000 RMT= 2.31 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.98120000 Y=0.74040000 Z=0.28500000 MULT= 2 ISPLIT= 8 -11: X=0.01880000 Y=0.25960000 Z=0.28500000 Te NPT= 781 R0=.000010000 RMT= 2.31 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.87710000 Y=0.47040000 Z=0.00800000 MULT= 2 ISPLIT= 8 -12: X=0.12290000 Y=0.52960000 Z=0.00800000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.87490000 Y=0.02320000 Z=0.01000000 MULT= 2 ISPLIT= 8 -13: X=0.12510000 Y=0.97680000 Z=0.01000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.87220000 Y=0.48010000 Z=0.49600000 MULT= 2 ISPLIT= 8 -14: X=0.12780000 Y=0.51990000 Z=0.49600000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.87840000 Y=0.00800000 Z=0.50700000 MULT= 2 ISPLIT= 8 -15: X=0.12160000 Y=0.99200000 Z=0.50700000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000