CXY LATTICE,NONEQUIV.ATOMS 4 65 Cmmm MODE OF CALC=RELA unit=bohr 7.481615 22.855104 7.618431 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.39 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.39 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=0.32400000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.67600000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.39 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.14900000 Z=0.50000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.85100000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000