CXY LATTICE,NONEQUIV.ATOMS 3 36 Cmc21 MODE OF CALC=RELA unit=bohr 17.597130 10.875374 9.647052 90.000000 90.000000 90.000000 ATOM -1: X=0.17300000 Y=0.14900000 Z=0.32100000 MULT= 4 ISPLIT= 8 -1: X=0.82700000 Y=0.85100000 Z=0.82100000 -1: X=0.82700000 Y=0.14900000 Z=0.32100000 -1: X=0.17300000 Y=0.85100000 Z=0.82100000 Ge NPT= 781 R0=.000050000 RMT= 1.74 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=0.29500000 Y=0.36400000 Z=0.16600000 MULT= 4 ISPLIT= 8 -2: X=0.70500000 Y=0.63600000 Z=0.66600000 -2: X=0.70500000 Y=0.36400000 Z=0.16600000 -2: X=0.29500000 Y=0.63600000 Z=0.66600000 N NPT= 781 R0=.000100000 RMT= 1.55 Z: 7.00000 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=0.24600000 Z=0.23000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75400000 Z=0.73000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000