CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 17.995862 10.387825 9.526109 90.000000 90.000000 90.000000 ATOM -1: X=0.33800000 Y=0.33900000 Z=0.00900000 MULT= 4 ISPLIT= 8 -1: X=0.66200000 Y=0.66100000 Z=0.50900000 -1: X=0.66200000 Y=0.33900000 Z=0.00900000 -1: X=0.33800000 Y=0.66100000 Z=0.50900000 Ge NPT= 781 R0=.000050000 RMT= 1.95 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=0.00000000 Y=0.33200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.66800000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.56 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 -3: X=0.34200000 Y=0.31400000 Z=0.39100000 MULT= 4 ISPLIT= 8 -3: X=0.65800000 Y=0.68600000 Z=0.89100000 -3: X=0.65800000 Y=0.31400000 Z=0.39100000 -3: X=0.34200000 Y=0.68600000 Z=0.89100000 N NPT= 781 R0=.000100000 RMT= 1.68 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 -4: X=0.00000000 Y=0.34500000 Z=0.37900000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.65500000 Z=0.87900000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000