B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 8.190073 8.190073 18.568449 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 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=15 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 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=0.00000000 Z=0.37500000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.62500000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000