B LATTICE,NONEQUIV.ATOMS 6 230 Ia-3d MODE OF CALC=RELA unit=bohr 29.871279 29.871279 29.871279 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 -1: X=0.25000000 Y=0.25000000 Z=0.75000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Ba NPT= 781 R0=.000010000 RMT= 2.47 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.25224000 Y=0.00000000 Z=0.25000000 MULT=24 ISPLIT= 8 -2: X=0.74776000 Y=0.00000000 Z=0.75000000 -2: X=0.25000000 Y=0.00224000 Z=0.50000000 -2: X=0.25000000 Y=0.49776000 Z=0.00000000 -2: X=0.25000000 Y=0.25224000 Z=0.00000000 -2: X=0.75000000 Y=0.74776000 Z=0.00000000 -2: X=0.74776000 Y=0.50000000 Z=0.25000000 -2: X=0.25224000 Y=0.50000000 Z=0.75000000 -2: X=0.99776000 Y=0.00000000 Z=0.25000000 -2: X=0.50224000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.99776000 Z=0.00000000 -2: X=0.25000000 Y=0.50224000 Z=0.50000000 -2: X=0.75000000 Y=0.24776000 Z=0.00000000 -2: X=0.25000000 Y=0.75224000 Z=0.00000000 -2: X=0.50224000 Y=0.00000000 Z=0.75000000 -2: X=0.99776000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.25000000 Z=0.00224000 -2: X=0.00000000 Y=0.25000000 Z=0.49776000 -2: X=0.00000000 Y=0.25000000 Z=0.25224000 -2: X=0.00000000 Y=0.75000000 Z=0.74776000 -2: X=0.50000000 Y=0.75000000 Z=0.49776000 -2: X=0.00000000 Y=0.75000000 Z=0.00224000 -2: X=0.00000000 Y=0.75000000 Z=0.24776000 -2: X=0.00000000 Y=0.25000000 Z=0.75224000 Ba NPT= 781 R0=.000010000 RMT= 2.47 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.12780000 Y=0.12970000 Z=0.27280000 MULT=48 ISPLIT= 8 -3: X=0.87220000 Y=0.87030000 Z=0.72720000 -3: X=0.12030000 Y=0.87780000 Z=0.52280000 -3: X=0.37970000 Y=0.62220000 Z=0.97720000 -3: X=0.12780000 Y=0.87030000 Z=0.22720000 -3: X=0.87220000 Y=0.12970000 Z=0.77280000 -3: X=0.27280000 Y=0.12780000 Z=0.12970000 -3: X=0.72720000 Y=0.87220000 Z=0.87030000 -3: X=0.87220000 Y=0.37030000 Z=0.27280000 -3: X=0.12780000 Y=0.62970000 Z=0.72720000 -3: X=0.37970000 Y=0.87780000 Z=0.47720000 -3: X=0.12030000 Y=0.62220000 Z=0.02280000 -3: X=0.12220000 Y=0.02280000 Z=0.37970000 -3: X=0.37780000 Y=0.47720000 Z=0.12030000 -3: X=0.37970000 Y=0.12220000 Z=0.02280000 -3: X=0.12030000 Y=0.37780000 Z=0.47720000 -3: X=0.87220000 Y=0.62970000 Z=0.22720000 -3: X=0.12780000 Y=0.37030000 Z=0.77280000 -3: X=0.72720000 Y=0.37220000 Z=0.12970000 -3: X=0.27280000 Y=0.62780000 Z=0.87030000 -3: X=0.12030000 Y=0.12220000 Z=0.97720000 -3: X=0.37970000 Y=0.37780000 Z=0.52280000 -3: X=0.37780000 Y=0.97720000 Z=0.87970000 -3: X=0.12220000 Y=0.52280000 Z=0.62030000 -3: X=0.27280000 Y=0.87220000 Z=0.37030000 -3: X=0.72720000 Y=0.12780000 Z=0.62970000 -3: X=0.37780000 Y=0.02280000 Z=0.62030000 -3: X=0.12220000 Y=0.47720000 Z=0.87970000 -3: X=0.72720000 Y=0.62780000 Z=0.37030000 -3: X=0.27280000 Y=0.37220000 Z=0.62970000 -3: X=0.12220000 Y=0.97720000 Z=0.12030000 -3: X=0.37780000 Y=0.52280000 Z=0.37970000 -3: X=0.52280000 Y=0.12030000 Z=0.87780000 -3: X=0.97720000 Y=0.37970000 Z=0.62220000 -3: X=0.12970000 Y=0.27280000 Z=0.12780000 -3: X=0.87030000 Y=0.72720000 Z=0.87220000 -3: X=0.97720000 Y=0.87970000 Z=0.37780000 -3: X=0.52280000 Y=0.62030000 Z=0.12220000 -3: X=0.87030000 Y=0.22720000 Z=0.12780000 -3: X=0.12970000 Y=0.77280000 Z=0.87220000 -3: X=0.52280000 Y=0.87970000 Z=0.62220000 -3: X=0.97720000 Y=0.62030000 Z=0.87780000 -3: X=0.87030000 Y=0.77280000 Z=0.37220000 -3: X=0.12970000 Y=0.22720000 Z=0.62780000 -3: X=0.97720000 Y=0.12030000 Z=0.12220000 -3: X=0.52280000 Y=0.37970000 Z=0.37780000 -3: X=0.12970000 Y=0.72720000 Z=0.37220000 -3: X=0.87030000 Y=0.27280000 Z=0.62780000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -4: X=0.12500000 Y=0.67160000 Z=0.57840000 MULT=24 ISPLIT= 8 -4: X=0.87500000 Y=0.32840000 Z=0.42160000 -4: X=0.57840000 Y=0.87500000 Z=0.82840000 -4: X=0.92160000 Y=0.62500000 Z=0.67160000 -4: X=0.12500000 Y=0.32840000 Z=0.92160000 -4: X=0.87500000 Y=0.67160000 Z=0.07840000 -4: X=0.57840000 Y=0.12500000 Z=0.67160000 -4: X=0.42160000 Y=0.87500000 Z=0.32840000 -4: X=0.87500000 Y=0.82840000 Z=0.57840000 -4: X=0.12500000 Y=0.17160000 Z=0.42160000 -4: X=0.92160000 Y=0.87500000 Z=0.17160000 -4: X=0.57840000 Y=0.62500000 Z=0.32840000 -4: X=0.92160000 Y=0.12500000 Z=0.32840000 -4: X=0.57840000 Y=0.37500000 Z=0.17160000 -4: X=0.87500000 Y=0.17160000 Z=0.92160000 -4: X=0.12500000 Y=0.82840000 Z=0.07840000 -4: X=0.82840000 Y=0.57840000 Z=0.87500000 -4: X=0.67160000 Y=0.92160000 Z=0.62500000 -4: X=0.67160000 Y=0.57840000 Z=0.12500000 -4: X=0.32840000 Y=0.42160000 Z=0.87500000 -4: X=0.67160000 Y=0.42160000 Z=0.37500000 -4: X=0.82840000 Y=0.07840000 Z=0.12500000 -4: X=0.32840000 Y=0.92160000 Z=0.12500000 -4: X=0.67160000 Y=0.07840000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -5: X=0.12500000 Y=0.60900000 Z=0.64100000 MULT=24 ISPLIT= 8 -5: X=0.87500000 Y=0.39100000 Z=0.35900000 -5: X=0.64100000 Y=0.87500000 Z=0.89100000 -5: X=0.85900000 Y=0.62500000 Z=0.60900000 -5: X=0.12500000 Y=0.39100000 Z=0.85900000 -5: X=0.87500000 Y=0.60900000 Z=0.14100000 -5: X=0.64100000 Y=0.12500000 Z=0.60900000 -5: X=0.35900000 Y=0.87500000 Z=0.39100000 -5: X=0.87500000 Y=0.89100000 Z=0.64100000 -5: X=0.12500000 Y=0.10900000 Z=0.35900000 -5: X=0.85900000 Y=0.87500000 Z=0.10900000 -5: X=0.64100000 Y=0.62500000 Z=0.39100000 -5: X=0.85900000 Y=0.12500000 Z=0.39100000 -5: X=0.64100000 Y=0.37500000 Z=0.10900000 -5: X=0.87500000 Y=0.10900000 Z=0.85900000 -5: X=0.12500000 Y=0.89100000 Z=0.14100000 -5: X=0.89100000 Y=0.64100000 Z=0.87500000 -5: X=0.60900000 Y=0.85900000 Z=0.62500000 -5: X=0.60900000 Y=0.64100000 Z=0.12500000 -5: X=0.39100000 Y=0.35900000 Z=0.87500000 -5: X=0.60900000 Y=0.35900000 Z=0.37500000 -5: X=0.89100000 Y=0.14100000 Z=0.12500000 -5: X=0.39100000 Y=0.85900000 Z=0.12500000 -5: X=0.60900000 Y=0.14100000 Z=0.87500000 B NPT= 781 R0=.000100000 RMT= 1.22 Z: 5.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM -6: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 8 ISPLIT= 4 -6: X=0.87500000 Y=0.87500000 Z=0.87500000 -6: X=0.12500000 Y=0.87500000 Z=0.37500000 -6: X=0.37500000 Y=0.62500000 Z=0.12500000 -6: X=0.87500000 Y=0.37500000 Z=0.12500000 -6: X=0.12500000 Y=0.62500000 Z=0.87500000 -6: X=0.37500000 Y=0.12500000 Z=0.87500000 -6: X=0.12500000 Y=0.37500000 Z=0.62500000 Na NPT= 781 R0=.000100000 RMT= 2.20 Z: 11.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503