R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 12.048894 12.048894 42.087978 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21720000 Y=0.21720000 Z=0.21720000 MULT= 2 ISPLIT=15 -2: X=0.78280000 Y=0.78280000 Z=0.78280000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 3 ISPLIT=15 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 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 -4: X=0.69660000 Y=0.28339000 Z=0.69660000 MULT= 6 ISPLIT=15 -4: X=0.30340000 Y=0.71661000 Z=0.30340000 -4: X=0.28339000 Y=0.69660000 Z=0.69660000 -4: X=0.71661000 Y=0.30340000 Z=0.30340000 -4: X=0.69660000 Y=0.69660000 Z=0.28339000 -4: X=0.30340000 Y=0.30340000 Z=0.71661000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000