CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 18.644416 10.928286 9.679366 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.34500000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.65500000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.24 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.33100000 Y=0.34100000 Z=0.02400000 MULT= 4 ISPLIT= 8 -2: X=0.66900000 Y=0.65900000 Z=0.52400000 -2: X=0.66900000 Y=0.34100000 Z=0.02400000 -2: X=0.33100000 Y=0.65900000 Z=0.52400000 Ge NPT= 781 R0=.000050000 RMT= 1.81 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 -3: X=0.28900000 Y=0.37000000 Z=0.37700000 MULT= 4 ISPLIT= 8 -3: X=0.71100000 Y=0.63000000 Z=0.87700000 -3: X=0.71100000 Y=0.37000000 Z=0.37700000 -3: X=0.28900000 Y=0.63000000 Z=0.87700000 N NPT= 781 R0=.000100000 RMT= 1.56 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=0.25500000 Z=0.45600000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.74500000 Z=0.95600000 N NPT= 781 R0=.000100000 RMT= 1.56 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000