B LATTICE,NONEQUIV.ATOMS 4 44 Imm2 MODE OF CALC=RELA unit=bohr 8.356369 13.677838 14.231528 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.20280000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.79720000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.32320000 Z=0.67677000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.67680000 Z=0.67677000 Ge NPT= 781 R0=.000050000 RMT= 2.31 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.40870000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -4: X=0.00000000 Y=0.50000000 Z=0.27990000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000