B LATTICE,NONEQUIV.ATOMS 5 71 Immm MODE OF CALC=RELA unit=bohr 8.526822 13.101471 28.345892 90.000000 90.000000 90.000000 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=0.50000000 Y=0.00000000 Z=0.36734000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.63266000 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=0.00000000 Y=0.18203000 Z=0.50000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.81797000 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=0.00000000 Y=0.00000000 Z=0.21293000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.78707000 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 -5: X=0.00000000 Y=0.31070000 Z=0.33040000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.68930000 Z=0.66960000 -5: X=0.00000000 Y=0.31070000 Z=0.66960000 -5: X=0.00000000 Y=0.68930000 Z=0.33040000 Li NPT= 781 R0=.000100000 RMT= 2.00000 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000