B LATTICE,NONEQUIV.ATOMS 2 122 I-42d MODE OF CALC=RELA unit=bohr 10.829454 10.829454 18.313336 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 2.22 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 -2: X=0.24950000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.75050000 Z=0.87500000 -2: X=0.75050000 Y=0.75000000 Z=0.12500000 -2: X=0.75000000 Y=0.24950000 Z=0.87500000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000