B LATTICE,NONEQUIV.ATOMS 4 71 Immm MODE OF CALC=RELA unit=bohr 7.710083 8.654946 35.035523 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.43240000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.56760000 Al NPT= 781 R0=.000100000 RMT= 2.23 Z: 13.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.00000000 Z=0.18600000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.81400000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.35440000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.64560000 Ge NPT= 781 R0=.000050000 RMT= 2.47 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000