B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 7.504102 7.504102 45.944911 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12400000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.87600000 -1: X=0.00000000 Y=0.75000000 Z=0.37400000 -1: X=0.50000000 Y=0.75000000 Z=0.12600000 Al NPT= 781 R0=.000100000 RMT= 2.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.78800000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.21200000 -2: X=0.00000000 Y=0.75000000 Z=0.03800000 -2: X=0.50000000 Y=0.75000000 Z=0.46200000 Al NPT= 781 R0=.000100000 RMT= 2.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.29800000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.70200000 -3: X=0.00000000 Y=0.75000000 Z=0.54800000 -3: X=0.50000000 Y=0.75000000 Z=0.95200000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000