P LATTICE,NONEQUIV.ATOMS 6 59 Pmmn MODE OF CALC=RELA unit=bohr 12.553451 12.593135 9.684846 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.75000000 Z=0.57410000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.25000000 Z=0.42590000 Ti NPT= 781 R0=.000050000 RMT= 1.67 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.49995000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.50005000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.75000000 Z=0.24379000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.25000000 Z=0.75621000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.03390000 Z=0.69489000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.96610000 Z=0.30511000 -5: X=0.75000000 Y=0.53390000 Z=0.30511000 -5: X=0.25000000 Y=0.46610000 Z=0.69489000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.03439000 Y=0.25000000 Z=0.30492000 MULT= 4 ISPLIT= 8 -6: X=0.96561000 Y=0.75000000 Z=0.69508000 -6: X=0.53439000 Y=0.75000000 Z=0.69508000 -6: X=0.46561000 Y=0.25000000 Z=0.30492000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000