B LATTICE,NONEQUIV.ATOMS 11 110 I41cd MODE OF CALC=RELA unit=bohr 23.942830 23.942830 48.150222 90.000000 90.000000 90.000000 ATOM -1: X=0.12080000 Y=0.35540000 Z=0.18820000 MULT= 8 ISPLIT= 8 -1: X=0.64460000 Y=0.62080000 Z=0.43820000 -1: X=0.87920000 Y=0.35540000 Z=0.68820000 -1: X=0.87920000 Y=0.64460000 Z=0.18820000 -1: X=0.64460000 Y=0.37920000 Z=0.93820000 -1: X=0.35540000 Y=0.37920000 Z=0.43820000 -1: X=0.12080000 Y=0.64460000 Z=0.68820000 -1: X=0.35540000 Y=0.62080000 Z=0.93820000 Cd NPT= 781 R0=.000010000 RMT= 2.42 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35840000 Y=0.11880000 Z=0.19720000 MULT= 8 ISPLIT= 8 -2: X=0.88120000 Y=0.85840000 Z=0.44720000 -2: X=0.64160000 Y=0.11880000 Z=0.69720000 -2: X=0.64160000 Y=0.88120000 Z=0.19720000 -2: X=0.88120000 Y=0.14160000 Z=0.94720000 -2: X=0.11880000 Y=0.14160000 Z=0.44720000 -2: X=0.35840000 Y=0.88120000 Z=0.69720000 -2: X=0.11880000 Y=0.85840000 Z=0.94720000 Cd NPT= 781 R0=.000010000 RMT= 2.42 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39330000 Y=0.39330000 Z=0.17730000 MULT= 8 ISPLIT= 8 -3: X=0.60670000 Y=0.89330000 Z=0.42730000 -3: X=0.60670000 Y=0.39330000 Z=0.67730000 -3: X=0.60670000 Y=0.60670000 Z=0.17730000 -3: X=0.60670000 Y=0.10670000 Z=0.92730000 -3: X=0.39330000 Y=0.10670000 Z=0.42730000 -3: X=0.39330000 Y=0.60670000 Z=0.67730000 -3: X=0.39330000 Y=0.89330000 Z=0.92730000 Cd NPT= 781 R0=.000010000 RMT= 2.42 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10590000 Y=0.10880000 Z=0.07280000 MULT= 8 ISPLIT= 8 -4: X=0.89120000 Y=0.60590000 Z=0.32280000 -4: X=0.89410000 Y=0.10880000 Z=0.57280000 -4: X=0.89410000 Y=0.89120000 Z=0.07280000 -4: X=0.89120000 Y=0.39410000 Z=0.82280000 -4: X=0.10880000 Y=0.39410000 Z=0.32280000 -4: X=0.10590000 Y=0.89120000 Z=0.57280000 -4: X=0.10880000 Y=0.60590000 Z=0.82280000 Cd NPT= 781 R0=.000010000 RMT= 2.42 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14580000 Y=0.37990000 Z=0.06080000 MULT= 8 ISPLIT= 8 -5: X=0.62010000 Y=0.64580000 Z=0.31080000 -5: X=0.85420000 Y=0.37990000 Z=0.56080000 -5: X=0.85420000 Y=0.62010000 Z=0.06080000 -5: X=0.62010000 Y=0.35420000 Z=0.81080000 -5: X=0.37990000 Y=0.35420000 Z=0.31080000 -5: X=0.14580000 Y=0.62010000 Z=0.56080000 -5: X=0.37990000 Y=0.64580000 Z=0.81080000 Cd NPT= 781 R0=.000010000 RMT= 2.42 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.14170000 Y=0.12030000 Z=0.30340000 MULT= 8 ISPLIT= 8 -6: X=0.87970000 Y=0.64170000 Z=0.55340000 -6: X=0.85830000 Y=0.12030000 Z=0.80340000 -6: X=0.85830000 Y=0.87970000 Z=0.30340000 -6: X=0.87970000 Y=0.35830000 Z=0.05340000 -6: X=0.12030000 Y=0.35830000 Z=0.55340000 -6: X=0.14170000 Y=0.87970000 Z=0.80340000 -6: X=0.12030000 Y=0.64170000 Z=0.05340000 Cd NPT= 781 R0=.000010000 RMT= 2.42 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.24990000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.50000000 Z=0.49990000 -7: X=0.00000000 Y=0.00000000 Z=0.74990000 -7: X=0.00000000 Y=0.50000000 Z=0.99990000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00030000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.50000000 Z=0.25030000 -8: X=0.00000000 Y=0.00000000 Z=0.50030000 -8: X=0.00000000 Y=0.50000000 Z=0.75030000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25400000 Y=0.00720000 Z=0.12690000 MULT= 8 ISPLIT= 8 -9: X=0.99280000 Y=0.75400000 Z=0.37690000 -9: X=0.74600000 Y=0.00720000 Z=0.62690000 -9: X=0.74600000 Y=0.99280000 Z=0.12690000 -9: X=0.99280000 Y=0.24600000 Z=0.87690000 -9: X=0.00720000 Y=0.24600000 Z=0.37690000 -9: X=0.25400000 Y=0.99280000 Z=0.62690000 -9: X=0.00720000 Y=0.75400000 Z=0.87690000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24580000 Y=0.00550000 Z=0.37410000 MULT= 8 ISPLIT= 8 -10: X=0.99450000 Y=0.74580000 Z=0.62410000 -10: X=0.75420000 Y=0.00550000 Z=0.87410000 -10: X=0.75420000 Y=0.99450000 Z=0.37410000 -10: X=0.99450000 Y=0.25420000 Z=0.12410000 -10: X=0.00550000 Y=0.25420000 Z=0.62410000 -10: X=0.24580000 Y=0.99450000 Z=0.87410000 -10: X=0.00550000 Y=0.74580000 Z=0.12410000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.24120000 Y=0.23990000 Z=0.00050000 MULT= 8 ISPLIT= 8 -11: X=0.76010000 Y=0.74120000 Z=0.25050000 -11: X=0.75880000 Y=0.23990000 Z=0.50050000 -11: X=0.75880000 Y=0.76010000 Z=0.00050000 -11: X=0.76010000 Y=0.25880000 Z=0.75050000 -11: X=0.23990000 Y=0.25880000 Z=0.25050000 -11: X=0.24120000 Y=0.76010000 Z=0.50050000 -11: X=0.23990000 Y=0.74120000 Z=0.75050000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000