LiFeAs P LATTICE,NONEQUIV.ATOMS: 3 129 P4/nmm MODE OF CALC=RELA unit=ang 7.164710 7.164710 12.026033 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 2 ISPLIT= 8 1: X=0.75000000 Y=0.25000000 Z=0.00000000 Fe1 NPT= 781 R0=0.00010000 RMT= 2.4100 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=0.75000000 Y=0.75000000 Z=0.76350000 MULT= 2 ISPLIT= 8 2: X=0.25000000 Y=0.25000000 Z=0.23650000 As1 NPT= 781 R0=0.00010000 RMT= 2.1400 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=0.75000000 Y=0.75000000 Z=0.34590000 MULT= 2 ISPLIT= 8 3: X=0.25000000 Y=0.25000000 Z=0.65410000 Li1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 3.0 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 0.50000000 0-1 0 0.50000000 0 0 1 0.00000000 2 0-1 0 0.50000000 1 0 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 -1 0 0 0.50000000 0 0 1 0.00000000 4 -1 0 0 0.00000000 0 1 0 0.50000000 0 0-1 0.00000000 5 1 0 0 0.50000000 0-1 0 0.00000000 0 0-1 0.00000000 6 0 1 0 0.50000000 1 0 0 0.50000000 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 0.50000000 0 1 0 0.50000000 0 0-1 0.00000000 10 0 1 0 0.50000000 -1 0 0 0.00000000 0 0-1 0.00000000 11 0-1 0 0.00000000 1 0 0 0.50000000 0 0-1 0.00000000 12 1 0 0 0.00000000 0-1 0 0.50000000 0 0 1 0.00000000 13 -1 0 0 0.50000000 0 1 0 0.00000000 0 0 1 0.00000000 14 0-1 0 0.50000000 -1 0 0 0.50000000 0 0 1 0.00000000 15 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16