CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 18.205622 10.357589 9.151944 90.000000 90.000000 90.000000 ATOM -1: X=0.17580000 Y=0.34400000 Z=0.48470000 MULT= 4 ISPLIT= 8 -1: X=0.82420000 Y=0.65600000 Z=0.98470000 -1: X=0.82420000 Y=0.34400000 Z=0.48470000 -1: X=0.17580000 Y=0.65600000 Z=0.98470000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 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=0.17820000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.82180000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.69 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=0.13150000 Z=0.62970000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.86850000 Z=0.12970000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.15220000 Y=0.31730000 Z=0.09140000 MULT= 4 ISPLIT= 8 -4: X=0.84780000 Y=0.68270000 Z=0.59140000 -4: X=0.84780000 Y=0.31730000 Z=0.09140000 -4: X=0.15220000 Y=0.68270000 Z=0.59140000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000