1data_SOF 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 20.3320(0) 18_cell_length_b 12.0850(0) 19_cell_length_c 10.2750(0) 20_cell_angle_alpha 90.0000(0) 21_cell_angle_beta 105.2540(0) 22_cell_angle_gamma 90.0000(0) 23 24_symmetry_space_group_name_H-M 'C 2/c' 25_symmetry_Int_Tables_number 15 26_symmetry_cell_setting monoclinic 27 28loop_ 29_symmetry_equiv_pos_as_xyz 30'+x,+y,+z' 31'1/2+x,1/2+y,+z' 32'-x,+y,1/2-z' 33'1/2-x,1/2+y,1/2-z' 34'-x,-y,-z' 35'1/2-x,1/2-y,-z' 36'+x,-y,1/2+z' 37'1/2+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 0.3489 0.8008 0.3861 46 O2 O 0.2262 0.8861 0.3094 47 O3 O 0.2269 0.1218 0.1735 48 O4 O 0.4045 0.3962 0.3178 49 O5 O 0.3495 0.2062 0.2189 50 O6 O 0.3668 0.3652 0.0570 51 O7 O 0.5000 0.5000 0.0000 52 O8 O 0.4031 0.3864 0.8321 53 O9 O 0.3113 0.0493 0.0372 54 O10 O 0.5000 0.4857 0.7500 55 O11 O 0.3321 0.0049 0.2993 56 T1 Si 0.3054 0.0945 0.1811 57 T2 Si 0.3047 0.9117 0.3843 58 T3 Si 0.3484 0.3381 0.1968 59 T4 Si 0.3478 0.3319 0.8998 60 T5 Si 0.4511 0.4943 0.8494 61 62