Ca122 B LATTICE,NONEQUIV.ATOMS: 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.317022 7.317022 22.166496 90.000000 90.000000 90.000000 ATOM 1: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 1: X=0.00000000 Y=0.50000000 Z=0.25000000 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=0.00000000 Y=0.00000000 Z=0.36650000 MULT= 2 ISPLIT= 8 2: X=0.00000000 Y=0.00000000 Z=0.63350000 As1 NPT= 781 R0=0.00010000 RMT= 2.0800 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 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ca1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 20.0 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 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 0-1 0 0.00000000 1 0 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 -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 0 1 0 0.00000000 1 0 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 -1 0 0 0.00000000 0-1 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 0 1 0 0.00000000 -1 0 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 1 0 0 0.00000000 0-1 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 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16