1data_CAN 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 12.4940(0) 18_cell_length_b 12.4940(0) 19_cell_length_c 5.2540(0) 20_cell_angle_alpha 90.0000(0) 21_cell_angle_beta 90.0000(0) 22_cell_angle_gamma 120.0000(0) 23 24_symmetry_space_group_name_H-M 'P 63/m m c' 25_symmetry_Int_Tables_number 194 26_symmetry_cell_setting hexagonal 27 28loop_ 29_symmetry_equiv_pos_as_xyz 30'+x,+y,+z' 31'-y,+x-y,+z' 32'-x+y,-x,+z' 33'-x,-y,1/2+z' 34'+y,-x+y,1/2+z' 35'+x-y,+x,1/2+z' 36'-y,-x,+z' 37'-x+y,+y,+z' 38'+x,+x-y,+z' 39'+y,+x,1/2+z' 40'+x-y,-y,1/2+z' 41'-x,-x+y,1/2+z' 42'-x,-y,-z' 43'+y,-x+y,-z' 44'+x-y,+x,-z' 45'+x,+y,1/2-z' 46'-y,+x-y,1/2-z' 47'-x+y,-x,1/2-z' 48'+y,+x,-z' 49'+x-y,-y,-z' 50'-x,-x+y,-z' 51'-y,-x,1/2-z' 52'-x+y,+y,1/2-z' 53'+x,+x-y,1/2-z' 54 55loop_ 56_atom_site_label 57_atom_site_type_symbol 58_atom_site_fract_x 59_atom_site_fract_y 60_atom_site_fract_z 61 O1 O 0.0000 0.3565 0.5000 62 O2 O 0.1986 0.3972 0.7500 63 O3 O 0.1299 0.5650 0.7500 64 T1 Si 0.0822 0.4190 0.7500 65 66