FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 0.00000000 0.00000000 0.00000000 2 5.51119750 6.17713700 3.02101050 3 2.07441474 4.38823812 0.00000000 4 8.94798026 7.96603588 0.00000000 5 7.58561224 1.78889888 3.02101050 6 3.43678276 10.56537512 3.02101050 PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 8 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES PGBSYM: SPACE GROUP CONTAINS INVERSION Symmetry operation 1 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 5 in struct file Symmetry operation 2 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 2 in struct file Symmetry operation 3 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 this is operation 6 in struct file Symmetry operation 4 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 1 in struct file Symmetry operation 5 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 -5.51120 6.17714 3.02101 -1.0000 0.0000 0.0000 0.5000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.5000 this is operation 7 in struct file Symmetry operation 6 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -5.51120 6.17714 3.02101 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 this is operation 3 in struct file Symmetry operation 7 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -5.51120 6.17714 3.02101 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.5000 this is operation 8 in struct file Symmetry operation 8 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -5.51120 6.17714 3.02101 -1.0000 0.0000 0.0000 0.5000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 this is operation 4 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 1 0.0000000 0.0000000 0.0000000 2 11.0223950 0.0000000 0.0000000 3 0.0000000 12.3542740 0.0000000 4 0.0000000 0.0000000 6.0420210 5 5.5111975 6.1771370 3.0210105 6 16.5335925 6.1771370 3.0210105 7 5.5111975 18.5314110 3.0210105 8 5.5111975 6.1771370 9.0630315 Fe : 8 Atoms, Index 1 to 8 9 2.0744147 4.3882381 0.0000000 10 13.0968097 4.3882381 0.0000000 11 2.0744147 16.7425121 0.0000000 12 2.0744147 4.3882381 6.0420210 13 8.9479803 7.9660359 0.0000000 14 19.9703753 7.9660359 0.0000000 15 8.9479803 20.3203099 0.0000000 16 8.9479803 7.9660359 6.0420210 17 7.5856122 1.7888989 3.0210105 18 18.6080072 1.7888989 3.0210105 19 7.5856122 14.1431729 3.0210105 20 7.5856122 1.7888989 9.0630315 21 3.4367828 10.5653751 3.0210105 22 14.4591778 10.5653751 3.0210105 23 3.4367828 22.9196491 3.0210105 24 3.4367828 10.5653751 9.0630315 Sb : 16 Atoms, Index 9 to 24 number of atoms: 24 ATOM: -1 Fe operation # 1 1 Fe operation # 2 -1 Fe operation # 5 2 || z Fe operation # 6 m n z pointgroup is 2/m (neg. iatnr!!) axes should be: 2 || z, m n z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 ============================================== ATOM: -2 Sb operation # 1 1 Sb operation # 6 m n z pointgroup is m (neg. iatnr!!) axes should be: m n z z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 1.0000 0.0000 0.0000 0 LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 ==============================================