P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.038878 7.289430 14.243244 90.000000 90.000000 90.000000 ATOM -1: X=0.03400000 Y=0.25000000 Z=0.68330000 MULT= 4 ISPLIT= 8 -1: X=0.96600000 Y=0.75000000 Z=0.31670000 -1: X=0.53400000 Y=0.25000000 Z=0.81670000 -1: X=0.46600000 Y=0.75000000 Z=0.18330000 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 ATOM -2: X=0.14483000 Y=0.25000000 Z=0.06132000 MULT= 4 ISPLIT= 8 -2: X=0.85517000 Y=0.75000000 Z=0.93868000 -2: X=0.64483000 Y=0.25000000 Z=0.43868000 -2: X=0.35517000 Y=0.75000000 Z=0.56132000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24564000 Y=0.25000000 Z=0.37603000 MULT= 4 ISPLIT= 8 -3: X=0.75436000 Y=0.75000000 Z=0.62397000 -3: X=0.74564000 Y=0.25000000 Z=0.12397000 -3: X=0.25436000 Y=0.75000000 Z=0.87603000 Ge NPT= 781 R0=.000050000 RMT= 2.25 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000