FeSe structure P 2 129 P4/nmm RELA 7.121433 7.121433 10.430154 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.25000000 Z=0.00000000 Fe 2+ NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.00000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.75000000 Z=0.74000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.25000000 Z=0.26000000 Se 2- NPT= 781 R0=0.00005000 RMT= 2.1300 Z: 34.00000 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 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 3 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 4 -1 0 0 0.50000000 0 1 0 0.00000000 0 0 1 0.00000000 5 -1 0 0 0.50000000 0-1 0 0.50000000 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 0.50000000 -1 0 0 0.00000000 0 0-1 0.00000000 8 0 1 0 0.00000000 -1 0 0 0.50000000 0 0 1 0.00000000 9 0-1 0 0.00000000 1 0 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 0.50000000 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 1 0 0 0.00000000 0-1 0 0.50000000 0 0 1 0.00000000 15 1 0 0 0.50000000 0 1 0 0.50000000 0 0-1 0.00000000 16 Precise positions 0.250000000000000 0.750000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.725342412612287 0.250000000000000 0.250000000000000 0.274657587387713