B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 6.013109 8.464083 17.094463 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.36530000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.63470000 Mo NPT= 781 R0=.000010000 RMT= 2.11 Z: 42.00000 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=0.61570000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.38430000 Ti NPT= 781 R0=.000050000 RMT= 2.11 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000