B LATTICE,NONEQUIV.ATOMS 6 230 Ia-3d MODE OF CALC=RELA unit=bohr 32.346442 32.346442 32.346442 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.64295000 Z=0.60705000 MULT=24 ISPLIT= 8 -1: X=0.87500000 Y=0.35705000 Z=0.39295000 -1: X=0.60705000 Y=0.87500000 Z=0.85705000 -1: X=0.89295000 Y=0.62500000 Z=0.64295000 -1: X=0.12500000 Y=0.35705000 Z=0.89295000 -1: X=0.87500000 Y=0.64295000 Z=0.10705000 -1: X=0.60705000 Y=0.12500000 Z=0.64295000 -1: X=0.39295000 Y=0.87500000 Z=0.35705000 -1: X=0.87500000 Y=0.85705000 Z=0.60705000 -1: X=0.12500000 Y=0.14295000 Z=0.39295000 -1: X=0.89295000 Y=0.87500000 Z=0.14295000 -1: X=0.60705000 Y=0.62500000 Z=0.35705000 -1: X=0.89295000 Y=0.12500000 Z=0.35705000 -1: X=0.60705000 Y=0.37500000 Z=0.14295000 -1: X=0.87500000 Y=0.14295000 Z=0.89295000 -1: X=0.12500000 Y=0.85705000 Z=0.10705000 -1: X=0.85705000 Y=0.60705000 Z=0.87500000 -1: X=0.64295000 Y=0.89295000 Z=0.62500000 -1: X=0.64295000 Y=0.60705000 Z=0.12500000 -1: X=0.35705000 Y=0.39295000 Z=0.87500000 -1: X=0.64295000 Y=0.39295000 Z=0.37500000 -1: X=0.85705000 Y=0.10705000 Z=0.12500000 -1: X=0.35705000 Y=0.89295000 Z=0.12500000 -1: X=0.64295000 Y=0.10705000 Z=0.87500000 Bi NPT= 781 R0=.000005000 RMT= 2.15 Z: 83.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -2: X=0.01411000 Y=0.00000000 Z=0.25000000 MULT=24 ISPLIT= 8 -2: X=0.98589000 Y=0.00000000 Z=0.75000000 -2: X=0.25000000 Y=0.76411000 Z=0.50000000 -2: X=0.25000000 Y=0.73589000 Z=0.00000000 -2: X=0.25000000 Y=0.01411000 Z=0.00000000 -2: X=0.75000000 Y=0.98589000 Z=0.00000000 -2: X=0.98589000 Y=0.50000000 Z=0.25000000 -2: X=0.01411000 Y=0.50000000 Z=0.75000000 -2: X=0.23589000 Y=0.00000000 Z=0.25000000 -2: X=0.26411000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.23589000 Z=0.00000000 -2: X=0.25000000 Y=0.26411000 Z=0.50000000 -2: X=0.75000000 Y=0.48589000 Z=0.00000000 -2: X=0.25000000 Y=0.51411000 Z=0.00000000 -2: X=0.26411000 Y=0.00000000 Z=0.75000000 -2: X=0.23589000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.25000000 Z=0.76411000 -2: X=0.00000000 Y=0.25000000 Z=0.73589000 -2: X=0.00000000 Y=0.25000000 Z=0.01411000 -2: X=0.00000000 Y=0.75000000 Z=0.98589000 -2: X=0.50000000 Y=0.75000000 Z=0.73589000 -2: X=0.00000000 Y=0.75000000 Z=0.76411000 -2: X=0.00000000 Y=0.75000000 Z=0.48589000 -2: X=0.00000000 Y=0.25000000 Z=0.51411000 Bi NPT= 781 R0=.000005000 RMT= 2.15 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 -3: X=0.25000000 Y=0.25000000 Z=0.75000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 -3: X=0.25000000 Y=0.25000000 Z=0.25000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 8 ISPLIT= 4 -4: X=0.87500000 Y=0.87500000 Z=0.87500000 -4: X=0.12500000 Y=0.87500000 Z=0.37500000 -4: X=0.37500000 Y=0.62500000 Z=0.12500000 -4: X=0.87500000 Y=0.37500000 Z=0.12500000 -4: X=0.12500000 Y=0.62500000 Z=0.87500000 -4: X=0.37500000 Y=0.12500000 Z=0.87500000 -4: X=0.12500000 Y=0.37500000 Z=0.62500000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.09820000 Y=0.24870000 Z=0.31100000 MULT=48 ISPLIT= 8 -5: X=0.90180000 Y=0.75130000 Z=0.68900000 -5: X=0.00130000 Y=0.84820000 Z=0.56100000 -5: X=0.49870000 Y=0.65180000 Z=0.93900000 -5: X=0.09820000 Y=0.75130000 Z=0.18900000 -5: X=0.90180000 Y=0.24870000 Z=0.81100000 -5: X=0.31100000 Y=0.09820000 Z=0.24870000 -5: X=0.68900000 Y=0.90180000 Z=0.75130000 -5: X=0.90180000 Y=0.25130000 Z=0.31100000 -5: X=0.09820000 Y=0.74870000 Z=0.68900000 -5: X=0.49870000 Y=0.84820000 Z=0.43900000 -5: X=0.00130000 Y=0.65180000 Z=0.06100000 -5: X=0.15180000 Y=0.06100000 Z=0.49870000 -5: X=0.34820000 Y=0.43900000 Z=0.00130000 -5: X=0.49870000 Y=0.15180000 Z=0.06100000 -5: X=0.00130000 Y=0.34820000 Z=0.43900000 -5: X=0.90180000 Y=0.74870000 Z=0.18900000 -5: X=0.09820000 Y=0.25130000 Z=0.81100000 -5: X=0.68900000 Y=0.40180000 Z=0.24870000 -5: X=0.31100000 Y=0.59820000 Z=0.75130000 -5: X=0.00130000 Y=0.15180000 Z=0.93900000 -5: X=0.49870000 Y=0.34820000 Z=0.56100000 -5: X=0.34820000 Y=0.93900000 Z=0.99870000 -5: X=0.15180000 Y=0.56100000 Z=0.50130000 -5: X=0.31100000 Y=0.90180000 Z=0.25130000 -5: X=0.68900000 Y=0.09820000 Z=0.74870000 -5: X=0.34820000 Y=0.06100000 Z=0.50130000 -5: X=0.15180000 Y=0.43900000 Z=0.99870000 -5: X=0.68900000 Y=0.59820000 Z=0.25130000 -5: X=0.31100000 Y=0.40180000 Z=0.74870000 -5: X=0.15180000 Y=0.93900000 Z=0.00130000 -5: X=0.34820000 Y=0.56100000 Z=0.49870000 -5: X=0.56100000 Y=0.00130000 Z=0.84820000 -5: X=0.93900000 Y=0.49870000 Z=0.65180000 -5: X=0.24870000 Y=0.31100000 Z=0.09820000 -5: X=0.75130000 Y=0.68900000 Z=0.90180000 -5: X=0.93900000 Y=0.99870000 Z=0.34820000 -5: X=0.56100000 Y=0.50130000 Z=0.15180000 -5: X=0.75130000 Y=0.18900000 Z=0.09820000 -5: X=0.24870000 Y=0.81100000 Z=0.90180000 -5: X=0.56100000 Y=0.99870000 Z=0.65180000 -5: X=0.93900000 Y=0.50130000 Z=0.84820000 -5: X=0.75130000 Y=0.81100000 Z=0.40180000 -5: X=0.24870000 Y=0.18900000 Z=0.59820000 -5: X=0.93900000 Y=0.00130000 Z=0.15180000 -5: X=0.56100000 Y=0.49870000 Z=0.34820000 -5: X=0.24870000 Y=0.68900000 Z=0.40180000 -5: X=0.75130000 Y=0.31100000 Z=0.59820000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12500000 Y=0.72890000 Z=0.52110000 MULT=24 ISPLIT= 8 -6: X=0.87500000 Y=0.27110000 Z=0.47890000 -6: X=0.52110000 Y=0.87500000 Z=0.77110000 -6: X=0.97890000 Y=0.62500000 Z=0.72890000 -6: X=0.12500000 Y=0.27110000 Z=0.97890000 -6: X=0.87500000 Y=0.72890000 Z=0.02110000 -6: X=0.52110000 Y=0.12500000 Z=0.72890000 -6: X=0.47890000 Y=0.87500000 Z=0.27110000 -6: X=0.87500000 Y=0.77110000 Z=0.52110000 -6: X=0.12500000 Y=0.22890000 Z=0.47890000 -6: X=0.97890000 Y=0.87500000 Z=0.22890000 -6: X=0.52110000 Y=0.62500000 Z=0.27110000 -6: X=0.97890000 Y=0.12500000 Z=0.27110000 -6: X=0.52110000 Y=0.37500000 Z=0.22890000 -6: X=0.87500000 Y=0.22890000 Z=0.97890000 -6: X=0.12500000 Y=0.77110000 Z=0.02110000 -6: X=0.77110000 Y=0.52110000 Z=0.87500000 -6: X=0.72890000 Y=0.97890000 Z=0.62500000 -6: X=0.72890000 Y=0.52110000 Z=0.12500000 -6: X=0.27110000 Y=0.47890000 Z=0.87500000 -6: X=0.72890000 Y=0.47890000 Z=0.37500000 -6: X=0.77110000 Y=0.02110000 Z=0.12500000 -6: X=0.27110000 Y=0.97890000 Z=0.12500000 -6: X=0.72890000 Y=0.02110000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068