B LATTICE,NONEQUIV.ATOMS 3 72 Ibam MODE OF CALC=RELA unit=bohr 13.280995 25.118240 12.373927 90.000000 90.000000 90.000000 ATOM -1: X=0.16300000 Y=0.35560000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83700000 Y=0.64440000 Z=0.00000000 -1: X=0.83700000 Y=0.35560000 Z=0.50000000 -1: X=0.16300000 Y=0.64440000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.31 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 -3: X=0.17310000 Y=0.10300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.82690000 Y=0.89700000 Z=0.00000000 -3: X=0.82690000 Y=0.10300000 Z=0.50000000 -3: X=0.17310000 Y=0.89700000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.31 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000