FeSi P LATTICE,NONEQUIV.ATOMS: 219_P212121 MODE OF CALC=RELA unit=ang 8.490540 8.490540 8.490540 90.000000 90.000000 90.000000 ATOM -1: X=0.13580000 Y=0.13580000 Z=0.13580000 MULT= 4 ISPLIT= 4 -1: X=0.36420000 Y=0.86420000 Z=0.63580000 -1: X=0.63580000 Y=0.36420000 Z=0.86420000 -1: X=0.86420000 Y=0.63580000 Z=0.36420000 Fe1 NPT= 781 R0=0.00010000 RMT= 2.26 Z: 26.0 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.84400000 Y=0.84400000 Z=0.84400000 MULT= 4 ISPLIT= 4 -2: X=0.65600000 Y=0.15600000 Z=0.34400000 -2: X=0.34400000 Y=0.65600000 Z=0.15600000 -2: X=0.15600000 Y=0.34400000 Z=0.65600000 Si2 NPT= 781 R0=0.00010000 RMT= 2.00 Z: 14.0 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 2 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 3 0 0 1 0.50000000 -1 0 0 0.50000000 0-1 0 0.00000000 4 0 0-1 0.50000000 -1 0 0 0.00000000 0 1 0 0.50000000 5 0-1 0 0.00000000 0 0 1 0.50000000 -1 0 0 0.50000000 6 0 1 0 0.50000000 0 0-1 0.50000000 -1 0 0 0.00000000 7 0-1 0 0.50000000 0 0-1 0.00000000 1 0 0 0.50000000 8 -1 0 0 0.50000000 0-1 0 0.00000000 0 0 1 0.50000000 9 0 0-1 0.00000000 1 0 0 0.50000000 0-1 0 0.50000000 10 -1 0 0 0.00000000 0 1 0 0.50000000 0 0-1 0.50000000 11 1 0 0 0.50000000 0-1 0 0.50000000 0 0-1 0.00000000 12