CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 20.494080 11.761655 9.293673 90.000000 90.000000 90.000000 ATOM -1: X=0.33240000 Y=0.16018000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66760000 Y=0.83982000 Z=0.50000000 -1: X=0.66760000 Y=0.16018000 Z=0.00000000 -1: X=0.33240000 Y=0.83982000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 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=0.83704000 Z=0.46359000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.16296000 Z=0.96359000 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=0.13596000 Y=0.29444000 Z=0.02397000 MULT= 4 ISPLIT= 8 -3: X=0.86404000 Y=0.70556000 Z=0.52397000 -3: X=0.86404000 Y=0.29444000 Z=0.02397000 -3: X=0.13596000 Y=0.70556000 Z=0.52397000 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 ATOM -4: X=0.00000000 Y=0.10277000 Z=0.60387000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.89723000 Z=0.10387000 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