CXY LATTICE,NONEQUIV.ATOMS 9 63 Cmcm MODE OF CALC=RELA unit=bohr 24.277312 24.379357 19.796771 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25560000 Z=0.08180000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.74440000 Z=0.91820000 -1: X=0.00000000 Y=0.25560000 Z=0.41820000 -1: X=0.00000000 Y=0.74440000 Z=0.58180000 Ge NPT= 781 R0=.000050000 RMT= 2.16 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 -2: X=0.13780000 Y=0.45430000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.86220000 Y=0.54570000 Z=0.75000000 -2: X=0.86220000 Y=0.45430000 Z=0.25000000 -2: X=0.13780000 Y=0.54570000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.16 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=0.00000000 Y=0.55650000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.44350000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.14430000 Y=0.35300000 Z=0.07700000 MULT= 8 ISPLIT= 8 -4: X=0.85570000 Y=0.64700000 Z=0.92300000 -4: X=0.14430000 Y=0.35300000 Z=0.42300000 -4: X=0.85570000 Y=0.64700000 Z=0.57700000 -4: X=0.85570000 Y=0.35300000 Z=0.07700000 -4: X=0.14430000 Y=0.64700000 Z=0.92300000 -4: X=0.85570000 Y=0.35300000 Z=0.42300000 -4: X=0.14430000 Y=0.64700000 Z=0.57700000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.15490000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.84510000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.15710000 Z=0.58270000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.84290000 Z=0.41730000 -6: X=0.00000000 Y=0.15710000 Z=0.91730000 -6: X=0.00000000 Y=0.84290000 Z=0.08270000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.22550000 Y=0.04860000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.77450000 Y=0.95140000 Z=0.75000000 -7: X=0.77450000 Y=0.04860000 Z=0.25000000 -7: X=0.22550000 Y=0.95140000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.14890000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.85110000 Y=0.00000000 Z=0.00000000 -8: X=0.14890000 Y=0.00000000 Z=0.50000000 -8: X=0.85110000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.33580000 Y=0.24720000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.66420000 Y=0.75280000 Z=0.75000000 -9: X=0.66420000 Y=0.24720000 Z=0.25000000 -9: X=0.33580000 Y=0.75280000 Z=0.75000000 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