B LATTICE,NONEQUIV.ATOMS 5 139 I4/mmm MODE OF CALC=RELA unit=bohr 8.479201 8.479201 38.994499 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.37570000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.62430000 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=0.19380000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.80620000 Pd NPT= 781 R0=.000010000 RMT= 2.43 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=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.43 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 -4: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.31 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.06650000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.93350000 As NPT= 781 R0=.000050000 RMT= 2.31 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000