B LATTICE,NONEQUIV.ATOMS 11 122 I-42d MODE OF CALC=RELA unit=bohr 28.219280 28.219280 29.379572 90.000000 90.000000 90.000000 ATOM -1: X=0.25907000 Y=0.17134000 Z=0.11087000 MULT= 8 ISPLIT= 8 -1: X=0.17134000 Y=0.74093000 Z=0.88913000 -1: X=0.25907000 Y=0.32866000 Z=0.13913000 -1: X=0.74093000 Y=0.82866000 Z=0.11087000 -1: X=0.82866000 Y=0.24093000 Z=0.36087000 -1: X=0.82866000 Y=0.25907000 Z=0.88913000 -1: X=0.74093000 Y=0.67134000 Z=0.13913000 -1: X=0.17134000 Y=0.75907000 Z=0.36087000 S NPT= 781 R0=.000100000 RMT= 1.52 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18623000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.81377000 Z=0.87500000 -2: X=0.81377000 Y=0.75000000 Z=0.12500000 -2: X=0.75000000 Y=0.18623000 Z=0.87500000 N NPT= 781 R0=.000100000 RMT= 1.52 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.33258000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.66742000 Z=0.87500000 -3: X=0.66742000 Y=0.75000000 Z=0.12500000 -3: X=0.75000000 Y=0.33258000 Z=0.87500000 N NPT= 781 R0=.000100000 RMT= 1.52 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.03348000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -4: X=0.25000000 Y=0.96652000 Z=0.87500000 -4: X=0.96652000 Y=0.75000000 Z=0.12500000 -4: X=0.75000000 Y=0.03348000 Z=0.87500000 Sb NPT= 781 R0=.000010000 RMT= 2.30 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.48558000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.51442000 Z=0.87500000 -5: X=0.51442000 Y=0.75000000 Z=0.12500000 -5: X=0.75000000 Y=0.48558000 Z=0.87500000 Sb NPT= 781 R0=.000010000 RMT= 2.30 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.05877000 Y=0.09847000 Z=0.10878000 MULT= 8 ISPLIT= 8 -6: X=0.09847000 Y=0.94123000 Z=0.89122000 -6: X=0.05877000 Y=0.40153000 Z=0.14122000 -6: X=0.94123000 Y=0.90153000 Z=0.10878000 -6: X=0.90153000 Y=0.44123000 Z=0.35878000 -6: X=0.90153000 Y=0.05877000 Z=0.89122000 -6: X=0.94123000 Y=0.59847000 Z=0.14122000 -6: X=0.09847000 Y=0.55877000 Z=0.35878000 Cl NPT= 781 R0=.000100000 RMT= 1.98 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.04539000 Y=0.23087000 Z=0.27216000 MULT= 8 ISPLIT= 8 -7: X=0.23087000 Y=0.95461000 Z=0.72784000 -7: X=0.04539000 Y=0.26913000 Z=0.97784000 -7: X=0.95461000 Y=0.76913000 Z=0.27216000 -7: X=0.76913000 Y=0.45461000 Z=0.52216000 -7: X=0.76913000 Y=0.04539000 Z=0.72784000 -7: X=0.95461000 Y=0.73087000 Z=0.97784000 -7: X=0.23087000 Y=0.54539000 Z=0.52216000 Cl NPT= 781 R0=.000100000 RMT= 1.98 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.87882000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -8: X=0.25000000 Y=0.12118000 Z=0.87500000 -8: X=0.12118000 Y=0.75000000 Z=0.12500000 -8: X=0.75000000 Y=0.87882000 Z=0.87500000 Cl NPT= 781 R0=.000100000 RMT= 1.98 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.46035000 Y=0.10662000 Z=0.08037000 MULT= 8 ISPLIT= 8 -9: X=0.10662000 Y=0.53965000 Z=0.91963000 -9: X=0.46035000 Y=0.39338000 Z=0.16963000 -9: X=0.53965000 Y=0.89338000 Z=0.08037000 -9: X=0.89338000 Y=0.03965000 Z=0.33037000 -9: X=0.89338000 Y=0.46035000 Z=0.91963000 -9: X=0.53965000 Y=0.60662000 Z=0.16963000 -9: X=0.10662000 Y=0.96035000 Z=0.33037000 Cl NPT= 781 R0=.000100000 RMT= 1.98 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.02654000 Y=0.20357000 Z=0.48445000 MULT= 8 ISPLIT= 8 -10: X=0.20357000 Y=0.97346000 Z=0.51555000 -10: X=0.02654000 Y=0.29643000 Z=0.76555000 -10: X=0.97346000 Y=0.79643000 Z=0.48445000 -10: X=0.79643000 Y=0.47346000 Z=0.73445000 -10: X=0.79643000 Y=0.02654000 Z=0.51555000 -10: X=0.97346000 Y=0.70357000 Z=0.76555000 -10: X=0.20357000 Y=0.52654000 Z=0.73445000 Cl NPT= 781 R0=.000100000 RMT= 1.98 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.64049000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -11: X=0.25000000 Y=0.35951000 Z=0.87500000 -11: X=0.35951000 Y=0.75000000 Z=0.12500000 -11: X=0.75000000 Y=0.64049000 Z=0.87500000 Cl NPT= 781 R0=.000100000 RMT= 1.98 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000