CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 40.869107 22.585818 11.287334 90.000000 90.000000 58.772000 ATOM -1: X=0.75184000 Y=0.37541000 Z=0.01080000 MULT= 4 ISPLIT= 8 -1: X=0.24816000 Y=0.62459000 Z=0.98920000 -1: X=0.24816000 Y=0.12459000 Z=0.01080000 -1: X=0.75184000 Y=0.87541000 Z=0.98920000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.57264000 Y=0.30758000 Z=0.03140000 MULT= 4 ISPLIT= 8 -2: X=0.42736000 Y=0.69242000 Z=0.96860000 -2: X=0.42736000 Y=0.19242000 Z=0.03140000 -2: X=0.57264000 Y=0.80758000 Z=0.96860000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.89304000 Y=0.00712000 Z=0.04964000 MULT= 4 ISPLIT= 8 -3: X=0.10696000 Y=0.99288000 Z=0.95036000 -3: X=0.10696000 Y=0.49288000 Z=0.04964000 -3: X=0.89304000 Y=0.50712000 Z=0.95036000 Te NPT= 781 R0=.000010000 RMT= 2.40 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 -4: X=0.58979000 Y=0.04187000 Z=0.03661000 MULT= 4 ISPLIT= 8 -4: X=0.41021000 Y=0.95813000 Z=0.96339000 -4: X=0.41021000 Y=0.45813000 Z=0.03661000 -4: X=0.58979000 Y=0.54187000 Z=0.96339000 Se NPT= 781 R0=.000050000 RMT= 2.28 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 -5: X=0.91422000 Y=0.19419000 Z=0.03137000 MULT= 4 ISPLIT= 8 -5: X=0.08578000 Y=0.80581000 Z=0.96863000 -5: X=0.08578000 Y=0.30581000 Z=0.03137000 -5: X=0.91422000 Y=0.69419000 Z=0.96863000 Se NPT= 781 R0=.000050000 RMT= 2.28 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 -6: X=0.75919000 Y=0.11750000 Z=0.00938000 MULT= 4 ISPLIT= 8 -6: X=0.24081000 Y=0.88250000 Z=0.99062000 -6: X=0.24081000 Y=0.38250000 Z=0.00938000 -6: X=0.75919000 Y=0.61750000 Z=0.99062000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000