P LATTICE,NONEQUIV.ATOMS 2 137 P42/nmc MODE OF CALC=RELA unit=bohr 6.555649 6.555649 20.738799 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.25 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.12307000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.87693000 -2: X=0.25000000 Y=0.25000000 Z=0.62307000 -2: X=0.75000000 Y=0.75000000 Z=0.37693000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000