CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 54.745366 26.467504 16.663605 90.000000 90.000000 81.020000 ATOM -1: X=0.67144000 Y=0.08141000 Z=0.04580000 MULT= 4 ISPLIT=15 -1: X=0.32856000 Y=0.91859000 Z=0.95420000 -1: X=0.32856000 Y=0.41859000 Z=0.04580000 -1: X=0.67144000 Y=0.58141000 Z=0.95420000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -2: X=0.93909000 Y=0.17934000 Z=0.43110000 MULT= 4 ISPLIT=15 -2: X=0.06091000 Y=0.82066000 Z=0.56890000 -2: X=0.06091000 Y=0.32066000 Z=0.43110000 -2: X=0.93909000 Y=0.67934000 Z=0.56890000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -3: X=0.82579000 Y=0.03438000 Z=0.04140000 MULT= 4 ISPLIT=15 -3: X=0.17421000 Y=0.96562000 Z=0.95860000 -3: X=0.17421000 Y=0.46562000 Z=0.04140000 -3: X=0.82579000 Y=0.53438000 Z=0.95860000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -4: X=0.75038000 Y=0.19389000 Z=0.38930000 MULT= 4 ISPLIT=15 -4: X=0.24962000 Y=0.80611000 Z=0.61070000 -4: X=0.24962000 Y=0.30611000 Z=0.38930000 -4: X=0.75038000 Y=0.69389000 Z=0.61070000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -5: X=0.94222000 Y=0.44007000 Z=0.22710000 MULT= 4 ISPLIT=15 -5: X=0.05778000 Y=0.55993000 Z=0.77290000 -5: X=0.05778000 Y=0.05993000 Z=0.22710000 -5: X=0.94222000 Y=0.94007000 Z=0.77290000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -6: X=0.56111000 Y=0.29650000 Z=0.44710000 MULT= 4 ISPLIT=15 -6: X=0.43889000 Y=0.70350000 Z=0.55290000 -6: X=0.43889000 Y=0.20350000 Z=0.44710000 -6: X=0.56111000 Y=0.79650000 Z=0.55290000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -7: X=0.65492000 Y=0.35413000 Z=0.18166000 MULT= 4 ISPLIT=15 -7: X=0.34508000 Y=0.64587000 Z=0.81834000 -7: X=0.34508000 Y=0.14587000 Z=0.18166000 -7: X=0.65492000 Y=0.85413000 Z=0.81834000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.54916000 Y=0.07371000 Z=0.21740000 MULT= 4 ISPLIT=15 -8: X=0.45084000 Y=0.92629000 Z=0.78260000 -8: X=0.45084000 Y=0.42629000 Z=0.21740000 -8: X=0.54916000 Y=0.57371000 Z=0.78260000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.83862000 Y=0.30025000 Z=0.18072000 MULT= 4 ISPLIT=15 -9: X=0.16138000 Y=0.69975000 Z=0.81928000 -9: X=0.16138000 Y=0.19975000 Z=0.18072000 -9: X=0.83862000 Y=0.80025000 Z=0.81928000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -10: X=0.25000000 Y=0.50000000 Z=0.25000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.25000000 Z=0.19920000 MULT= 2 ISPLIT=15 -11: X=0.00000000 Y=0.75000000 Z=0.80080000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000