CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 22.281761 13.377371 11.988423 90.000000 90.000000 90.000000 ATOM -1: X=0.15200000 Y=0.15400000 Z=0.02700000 MULT= 4 ISPLIT= 8 -1: X=0.84800000 Y=0.84600000 Z=0.52700000 -1: X=0.84800000 Y=0.15400000 Z=0.02700000 -1: X=0.15200000 Y=0.84600000 Z=0.52700000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 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=0.59500000 Z=0.04800000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.40500000 Z=0.54800000 Ge NPT= 781 R0=.000050000 RMT= 2.17 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=0.35800000 Y=0.30600000 Z=0.09600000 MULT= 4 ISPLIT= 8 -3: X=0.64200000 Y=0.69400000 Z=0.59600000 -3: X=0.64200000 Y=0.30600000 Z=0.09600000 -3: X=0.35800000 Y=0.69400000 Z=0.59600000 S NPT= 781 R0=.000100000 RMT= 1.87 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 -4: X=0.00000000 Y=0.31900000 Z=0.18900000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.68100000 Z=0.68900000 S NPT= 781 R0=.000100000 RMT= 1.87 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000