R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.204856 9.204856 25.431933 90.000000 90.000000120.000000 ATOM -1: X=0.14190000 Y=0.14190000 Z=0.14190000 MULT= 2 ISPLIT= 4 -1: X=0.85810000 Y=0.85810000 Z=0.85810000 Mg NPT= 781 R0=.000100000 RMT= 1.86 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34720000 Y=0.34720000 Z=0.34720000 MULT= 2 ISPLIT= 4 -2: X=0.65280000 Y=0.65280000 Z=0.65280000 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=0.45340000 Y=0.72029000 Z=0.06040000 MULT= 6 ISPLIT= 8 -3: X=0.54660000 Y=0.27971000 Z=0.93960000 -3: X=0.72029000 Y=0.06040000 Z=0.45340000 -3: X=0.27971000 Y=0.93960000 Z=0.54660000 -3: X=0.06040000 Y=0.45340000 Z=0.72029000 -3: X=0.93960000 Y=0.54660000 Z=0.27971000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000