Ba122 CXY LATTICE,NONEQUIV.ATOMS: 4 66 Cccm MODE OF CALC=RELA unit=ang 10.589651 24.598197 10.589651 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 1: X=0.00000000 Y=0.00000000 Z=0.75000000 Fe1 NPT= 781 R0=0.00010000 RMT= 2.3900 Z: 26.0 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=0.25000000 MULT= 2 ISPLIT= 8 2: X=0.50000000 Y=0.00000000 Z=0.75000000 Fe2 NPT= 781 R0=0.00010000 RMT= 2.3900 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.25000000 Y=0.89550000 Z=0.50000000 MULT= 4 ISPLIT= 8 3: X=0.75000000 Y=0.10450000 Z=0.50000000 3: X=0.75000000 Y=0.89550000 Z=0.00000000 3: X=0.25000000 Y=0.10450000 Z=0.00000000 As1 NPT= 781 R0=0.00010000 RMT= 2.1200 Z: 33.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 4: X=0.25000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT= 8 4: X=0.75000000 Y=0.25000000 Z=0.00000000 Ba1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 56.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.50000000 3 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.50000000 4 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 6 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.50000000 7 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.50000000 8