CXY LATTICE,NONEQUIV.ATOMS 7 63 Cmcm MODE OF CALC=RELA unit=bohr 8.484870 14.872145 46.184907 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.66600000 Z=0.20000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.33400000 Z=0.80000000 -1: X=0.00000000 Y=0.66600000 Z=0.30000000 -1: X=0.00000000 Y=0.33400000 Z=0.70000000 Ge NPT= 781 R0=.000050000 RMT= 2.30 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=0.00000000 Y=0.00000000 Z=0.05000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.95000000 -2: X=0.00000000 Y=0.00000000 Z=0.45000000 -2: X=0.00000000 Y=0.00000000 Z=0.55000000 Ge NPT= 781 R0=.000050000 RMT= 2.30 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=0.31800000 Z=0.59000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.68200000 Z=0.41000000 -3: X=0.00000000 Y=0.31800000 Z=0.91000000 -3: X=0.00000000 Y=0.68200000 Z=0.09000000 Li NPT= 781 R0=.000100000 RMT= 2.04 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.18400000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.81600000 -4: X=0.00000000 Y=0.00000000 Z=0.31600000 -4: X=0.00000000 Y=0.00000000 Z=0.68400000 Li NPT= 781 R0=.000100000 RMT= 2.04 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.40000000 Z=0.14000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.60000000 Z=0.86000000 -5: X=0.00000000 Y=0.40000000 Z=0.36000000 -5: X=0.00000000 Y=0.60000000 Z=0.64000000 Li NPT= 781 R0=.000100000 RMT= 2.04 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.35000000 Z=0.02500000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.65000000 Z=0.97500000 -6: X=0.00000000 Y=0.35000000 Z=0.47500000 -6: X=0.00000000 Y=0.65000000 Z=0.52500000 Li NPT= 781 R0=.000100000 RMT= 2.04 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.32000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.68000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.04 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000