B LATTICE,NONEQUIV.ATOMS 3 122 I-42d MODE OF CALC=RELA unit=bohr 10.729865 10.729865 21.070446 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.37 Z: 30.00000 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= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 2.28 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=0.24500000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75500000 Z=0.87500000 -3: X=0.75500000 Y=0.75000000 Z=0.12500000 -3: X=0.75000000 Y=0.24500000 Z=0.87500000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000