1data_PAR 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 21.5550(0) 18_cell_length_b 8.7610(0) 19_cell_length_c 9.3040(0) 20_cell_angle_alpha 90.0000(0) 21_cell_angle_beta 91.5500(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 0.0695 0.0181 0.2162 46 O2 O 0.0725 0.1719 0.4626 47 O3 O 0.1222 0.2883 0.2295 48 O4 O 0.1722 0.0363 0.0250 49 O5 O 0.2081 0.4669 0.4096 50 O6 O 0.2345 0.1550 0.3605 51 O7 O 0.2340 0.3599 0.1221 52 O8 O 0.0000 0.2632 0.2500 53 OH O 0.3523 0.2673 0.2918 54 T1 Si 0.0673 0.1832 0.2896 55 T2 Si 0.2398 0.0077 0.4621 56 T3 Si 0.1999 0.3162 0.2858 57 T4 Si 0.1161 0.0844 0.6006 58 59