##### Number of group elements ##### ##### and atoms in unit cell. ##### 8 16 ##### ir-ig group correspondance ##### ##### ir and ig ##### 1 1 2 4 3 14 4 15 5 25 6 28 7 38 8 39 ##### Rotation of atom positions ##### ##### ir, atom pre/post rot, x,y,z ##### 1 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1 2 2 -0.1110223025E-15 0.0000000000E+00 0.0000000000E+00 1 3 3 0.0000000000E+00 0.0000000000E+00 -0.2220446049E-15 1 4 4 -0.1110223025E-15 0.0000000000E+00 -0.1110223025E-15 1 5 5 -0.1110223025E-15 -0.1110223025E-15 0.0000000000E+00 1 6 6 -0.2220446049E-15 -0.5551115123E-16 0.0000000000E+00 1 7 7 -0.1110223025E-15 0.0000000000E+00 -0.5551115123E-16 1 8 8 -0.2220446049E-15 0.0000000000E+00 -0.5551115123E-16 1 9 9 0.0000000000E+00 -0.1110223025E-15 -0.5551115123E-16 1 10 10 -0.2220446049E-15 -0.1110223025E-15 -0.1665334537E-15 1 11 11 -0.1110223025E-15 0.0000000000E+00 -0.2220446049E-15 1 12 12 0.0000000000E+00 0.0000000000E+00 -0.4440892099E-15 1 13 13 0.0000000000E+00 -0.1110223025E-15 -0.2220446049E-15 1 14 14 -0.1110223025E-15 -0.5551115123E-16 -0.2220446049E-15 1 15 15 -0.5551115123E-16 -0.5551115123E-16 -0.1110223025E-15 1 16 16 -0.2220446049E-15 -0.5551115123E-16 -0.2220446049E-15 2 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2 2 2 -0.2000000000E+01 -0.1224646799E-15 0.0000000000E+00 2 3 3 0.0000000000E+00 0.0000000000E+00 -0.2220446049E-15 2 4 4 -0.2000000000E+01 -0.1224646799E-15 -0.1110223025E-15 2 5 5 -0.1000000000E+01 -0.1000000000E+01 0.0000000000E+00 2 6 6 -0.3000000000E+01 -0.1000000000E+01 0.0000000000E+00 2 7 8 -0.2000000000E+01 -0.6123233996E-16 -0.5551115123E-16 2 8 7 -0.2000000000E+01 -0.1836970199E-15 -0.5551115123E-16 2 9 10 -0.1000000000E+01 -0.1000000000E+01 -0.5551115123E-16 2 10 9 -0.1000000000E+01 -0.1000000000E+01 -0.1665334537E-15 2 11 12 -0.2000000000E+01 -0.6123233996E-16 -0.2220446049E-15 2 12 11 -0.2000000000E+01 -0.1836970199E-15 -0.4440892099E-15 2 13 14 -0.1000000000E+01 -0.1000000000E+01 -0.2220446049E-15 2 14 13 -0.1000000000E+01 -0.1000000000E+01 -0.2220446049E-15 2 15 15 -0.1000000000E+01 -0.1000000000E+01 -0.1110223025E-15 2 16 16 -0.3000000000E+01 -0.1000000000E+01 -0.2220446049E-15 3 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3 2 2 -0.1000000000E+01 0.1000000000E+01 0.0000000000E+00 3 3 3 0.0000000000E+00 0.0000000000E+00 -0.2220446049E-15 3 4 4 -0.1000000000E+01 0.1000000000E+01 -0.1110223025E-15 3 5 6 -0.2000000000E+01 0.5107025913E-14 0.0000000000E+00 3 6 5 -0.1000000000E+01 0.1000000000E+01 0.0000000000E+00 3 7 9 0.5237222008E-14 -0.1110223025E-15 -0.5551115123E-16 3 8 10 -0.1000000000E+01 0.1000000000E+01 -0.5551115123E-16 3 9 8 -0.2000000000E+01 0.5237222008E-14 -0.5551115123E-16 3 10 7 -0.1000000000E+01 0.1000000000E+01 -0.1665334537E-15 3 11 13 0.5237222008E-14 -0.1110223025E-15 -0.2220446049E-15 3 12 14 -0.1000000000E+01 0.1000000000E+01 -0.4440892099E-15 3 13 12 -0.2000000000E+01 0.5237222008E-14 -0.2220446049E-15 3 14 11 -0.1000000000E+01 0.1000000000E+01 -0.2220446049E-15 3 15 16 -0.2000000000E+01 0.5218048216E-14 -0.1110223025E-15 3 16 15 -0.1000000000E+01 0.1000000000E+01 -0.2220446049E-15 4 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4 2 2 -0.1000000000E+01 -0.1000000000E+01 0.0000000000E+00 4 3 3 0.0000000000E+00 0.0000000000E+00 -0.2220446049E-15 4 4 4 -0.1000000000E+01 -0.1000000000E+01 -0.1110223025E-15 4 5 6 -0.1000000000E+01 -0.1000000000E+01 0.0000000000E+00 4 6 5 -0.5218048216E-14 -0.2000000000E+01 0.0000000000E+00 4 7 10 -0.1000000000E+01 -0.1000000000E+01 -0.5551115123E-16 4 8 9 -0.5237222008E-14 -0.2000000000E+01 -0.5551115123E-16 4 9 7 -0.1110223025E-15 -0.1745740669E-14 -0.5551115123E-16 4 10 8 -0.1000000000E+01 -0.1000000000E+01 -0.1665334537E-15 4 11 14 -0.1000000000E+01 -0.1000000000E+01 -0.2220446049E-15 4 12 13 -0.5237222008E-14 -0.2000000000E+01 -0.4440892099E-15 4 13 11 -0.1110223025E-15 -0.1745740669E-14 -0.2220446049E-15 4 14 12 -0.1000000000E+01 -0.1000000000E+01 -0.2220446049E-15 4 15 16 -0.1000000000E+01 -0.1000000000E+01 -0.1110223025E-15 4 16 15 -0.5273559367E-14 -0.2000000000E+01 -0.2220446049E-15 5 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5 2 2 -0.2000000000E+01 0.0000000000E+00 0.0000000000E+00 5 3 4 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 5 4 3 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 5 5 5 -0.1000000000E+01 -0.1000000000E+01 0.0000000000E+00 5 6 6 -0.3000000000E+01 -0.1000000000E+01 0.0000000000E+00 5 7 11 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 5 8 12 -0.3000000000E+01 0.0000000000E+00 -0.1619800000E+01 5 9 13 0.0000000000E+00 -0.1000000000E+01 -0.1619800000E+01 5 10 14 -0.2000000000E+01 -0.1000000000E+01 -0.1619800000E+01 5 11 7 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 5 12 8 -0.3000000000E+01 0.0000000000E+00 -0.1619800000E+01 5 13 9 0.0000000000E+00 -0.1000000000E+01 -0.1619800000E+01 5 14 10 -0.2000000000E+01 -0.1000000000E+01 -0.1619800000E+01 5 15 16 -0.2000000000E+01 -0.1000000000E+01 -0.1619800000E+01 5 16 15 -0.2000000000E+01 -0.1000000000E+01 -0.1619800000E+01 6 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6 2 2 -0.1110223025E-15 0.1224646799E-15 0.0000000000E+00 6 3 4 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 6 4 3 0.1000000000E+01 0.1224646799E-15 -0.1619800000E+01 6 5 5 -0.1665334537E-15 0.0000000000E+00 0.0000000000E+00 6 6 6 -0.2220446049E-15 0.1110223025E-15 0.0000000000E+00 6 7 12 -0.1000000000E+01 0.6123233996E-16 -0.1619800000E+01 6 8 11 0.1000000000E+01 0.1836970199E-15 -0.1619800000E+01 6 9 14 -0.1000000000E+01 -0.1110223025E-15 -0.1619800000E+01 6 10 13 0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 6 11 8 -0.1000000000E+01 0.6123233996E-16 -0.1619800000E+01 6 12 7 0.1000000000E+01 0.1836970199E-15 -0.1619800000E+01 6 13 10 -0.1000000000E+01 -0.1110223025E-15 -0.1619800000E+01 6 14 9 0.1000000000E+01 0.1110223025E-15 -0.1619800000E+01 6 15 16 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 6 16 15 0.1000000000E+01 0.1110223025E-15 -0.1619800000E+01 7 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7 2 2 -0.1000000000E+01 -0.1000000000E+01 0.0000000000E+00 7 3 4 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 7 4 3 -0.1047444402E-13 -0.1000000000E+01 -0.1619800000E+01 7 5 6 -0.1000000000E+01 -0.1000000000E+01 0.0000000000E+00 7 6 5 -0.1576516695E-13 -0.2000000000E+01 0.0000000000E+00 7 7 13 -0.5237222008E-14 -0.1000000000E+01 -0.1619800000E+01 7 8 14 -0.1000000000E+01 -0.2000000000E+01 -0.1619800000E+01 7 9 12 -0.1000000000E+01 -0.5237222008E-14 -0.1619800000E+01 7 10 11 -0.1060262989E-13 -0.1000000000E+01 -0.1619800000E+01 7 11 9 -0.5237222008E-14 -0.1000000000E+01 -0.1619800000E+01 7 12 10 -0.1000000000E+01 -0.2000000000E+01 -0.1619800000E+01 7 13 8 -0.1000000000E+01 -0.5237222008E-14 -0.1619800000E+01 7 14 7 -0.1054711873E-13 -0.1000000000E+01 -0.1619800000E+01 7 15 15 -0.5273559367E-14 -0.1000000000E+01 -0.1619800000E+01 7 16 16 -0.1000000000E+01 -0.2000000000E+01 -0.1619800000E+01 8 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8 2 2 -0.1000000000E+01 0.1000000000E+01 0.0000000000E+00 8 3 4 -0.1000000000E+01 0.0000000000E+00 -0.1619800000E+01 8 4 3 0.3491481339E-14 0.1000000000E+01 -0.1619800000E+01 8 5 6 -0.2000000000E+01 0.1665334537E-14 0.0000000000E+00 8 6 5 -0.1000000000E+01 0.1000000000E+01 0.0000000000E+00 8 7 14 -0.1000000000E+01 -0.1110223025E-15 -0.1619800000E+01 8 8 13 0.5237222008E-14 0.1000000000E+01 -0.1619800000E+01 8 9 11 -0.1000000000E+01 0.1745740669E-14 -0.1619800000E+01 8 10 12 -0.2000000000E+01 0.1000000000E+01 -0.1619800000E+01 8 11 10 -0.1000000000E+01 -0.1110223025E-15 -0.1619800000E+01 8 12 9 0.5237222008E-14 0.1000000000E+01 -0.1619800000E+01 8 13 7 -0.1000000000E+01 0.1745740669E-14 -0.1619800000E+01 8 14 8 -0.2000000000E+01 0.1000000000E+01 -0.1619800000E+01 8 15 15 -0.1000000000E+01 0.1665334537E-14 -0.1619800000E+01 8 16 16 -0.2000000000E+01 0.1000000000E+01 -0.1619800000E+01 8 (1.00000000000000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (1.00000000000000,0.000000000000000E+000) (6.123233995736766E-017,-1.00000000000000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (6.123233995736766E-017,1.00000000000000) (-0.707106781186551,-0.707106781186544) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (-0.707106781186551,0.707106781186544) (0.707106781186546,-0.707106781186549) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (0.707106781186546,0.707106781186549) (0.000000000000000E+000,1.00000000000000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,1.00000000000000) (1.00000000000000,6.123233995736766E-017) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (-1.00000000000000,6.123233995736766E-017) (0.707106781186544,-0.707106781186551) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (-0.707106781186544,-0.707106781186551) (0.707106781186549,0.707106781186546) (0.000000000000000E+000,0.000000000000000E+000) (0.000000000000000E+000,0.000000000000000E+000) (-0.707106781186549,0.707106781186546)