BaFeAs122_NM B LATTICE,NONEQUIV.ATOMS: 3 139_I4/mmm MODE OF CALC=RELA 7.488043 7.488043 24.598197 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ba NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 56.0 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=-2 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 Fe NPT= 781 R0=0.00005000 RMT= 2.39 Z: 26.0 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.35450000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.64550000 As NPT= 781 R0=0.00005000 RMT= 2.12 Z: 33.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 16 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 2 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 4 0-1 0 0.00000000 -1 0 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 0.00000000 7 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 8 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 9 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 10 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 11 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 12 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 13 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 14 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 15 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 16