B LATTICE,NONEQUIV.ATOMS 4 107 I4mm MODE OF CALC=RELA unit=bohr 8.599766 8.599766 19.586822 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.60480000 MULT= 1 ISPLIT=-2 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.24991000 MULT= 1 ISPLIT=-2 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 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=0.50000000 Z=0.35681000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.35681000 Ge NPT= 781 R0=.000050000 RMT= 2.32 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=0.00000000 MULT= 1 ISPLIT=-2 Ge NPT= 781 R0=.000050000 RMT= 2.32 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000