1data_ITH 2#************************************************************************** 3# 4# CIF taken from the IZA-SC Database of Zeolite Structures 5# Ch. Baerlocher and L.B. McCusker 6# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 7# 8# All data on this site have been placed in the public domain. 9# If you use this work in a scientific publication, you are obligated to 10# cite its origin. 11# 12# The atom coordinates and the cell parameters were optimized with DLS76 13# assuming a pure SiO2 composition. 14# 15#************************************************************************** 16 17_cell_length_a 12.5660(0) 18_cell_length_b 11.6620(0) 19_cell_length_c 21.9300(0) 20_cell_angle_alpha 90.0000(0) 21_cell_angle_beta 90.0000(0) 22_cell_angle_gamma 90.0000(0) 23 24_symmetry_space_group_name_H-M 'A m m 2' 25_symmetry_Int_Tables_number 38 26_symmetry_cell_setting orthorhombic 27 28loop_ 29_symmetry_equiv_pos_as_xyz 30'+x,+y,+z' 31'+x,1/2+y,1/2+z' 32'-x,+y,+z' 33'-x,1/2+y,1/2+z' 34'+x,-y,+z' 35'+x,1/2-y,1/2+z' 36'-x,-y,+z' 37'-x,1/2-y,1/2+z' 38 39loop_ 40_atom_site_label 41_atom_site_type_symbol 42_atom_site_fract_x 43_atom_site_fract_y 44_atom_site_fract_z 45 O1 O 0.6821 0.3872 0.3423 46 O2 O 0.6402 0.5000 0.5349 47 O3 O 0.7005 0.3387 0.4586 48 O4 O 0.6049 0.3051 0.6880 49 O5 O 0.8531 0.5000 0.8558 50 O6 O 0.0000 0.3415 0.8417 51 O7 O 0.6475 0.2850 0.5708 52 O8 O 0.8038 0.2935 0.6511 53 O9 O 0.6814 0.1123 0.6449 54 O10 O 0.8394 0.3532 0.7654 55 O11 O 0.5000 0.3519 0.4937 56 O12 O 0.8098 0.2191 0.3776 57 O13 O 0.5000 0.5000 0.8817 58 O14 O 0.0000 0.3236 0.6902 59 O15 O 0.3956 0.3057 0.8862 60 O16 O 0.6269 0.5000 0.2441 61 O17 O 0.5000 0.5000 0.6913 62 O18 O 0.5000 0.3627 0.7865 63 O19 O 0.8726 0.5000 0.6762 64 O20 O 0.5000 0.5000 0.1487 65 O21 O 0.5000 0.5000 0.3394 66 T1 Si 0.5000 0.3683 0.8598 67 T2 Si 0.8788 0.3672 0.6959 68 T3 Si 0.6843 0.2497 0.6385 69 T4 Si 0.5000 0.3683 0.7133 70 T5 Si 0.8751 0.3694 0.8354 71 T6 Si 0.7000 0.2856 0.3909 72 T7 Si 0.6219 0.3688 0.5144 73 T8 Si 0.6222 0.5000 0.1708 74 T9 Si 0.6223 0.5000 0.3174 75 76