B LATTICE,NONEQUIV.ATOMS 4 217 I-43m MODE OF CALC=RELA unit=bohr 17.715049 17.715049 17.715049 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.50000000 Y=0.75000000 Z=0.00000000 -1: X=0.75000000 Y=0.50000000 Z=0.00000000 -1: X=0.50000000 Y=0.25000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 -1: X=0.00000000 Y=0.50000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 1.63 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.15627000 Y=0.15627000 Z=0.46618000 MULT=12 ISPLIT= 8 -2: X=0.15627000 Y=0.84373000 Z=0.53382000 -2: X=0.46618000 Y=0.15627000 Z=0.15627000 -2: X=0.84373000 Y=0.84373000 Z=0.46618000 -2: X=0.15627000 Y=0.53382000 Z=0.84373000 -2: X=0.84373000 Y=0.15627000 Z=0.53382000 -2: X=0.53382000 Y=0.84373000 Z=0.15627000 -2: X=0.84373000 Y=0.46618000 Z=0.84373000 -2: X=0.46618000 Y=0.84373000 Z=0.84373000 -2: X=0.84373000 Y=0.53382000 Z=0.15627000 -2: X=0.53382000 Y=0.15627000 Z=0.84373000 -2: X=0.15627000 Y=0.46618000 Z=0.15627000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.20665000 Y=0.20665000 Z=0.20665000 MULT= 4 ISPLIT= 4 -3: X=0.20665000 Y=0.79335000 Z=0.79335000 -3: X=0.79335000 Y=0.79335000 Z=0.20665000 -3: X=0.79335000 Y=0.20665000 Z=0.79335000 Sr NPT= 781 R0=.000010000 RMT= 2.37 Z: 38.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000