1data_AHT 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 15.7940(0) 18_cell_length_b 9.2060(0) 19_cell_length_c 8.5890(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 'C m c m' 25_symmetry_Int_Tables_number 63 26_symmetry_cell_setting orthorhombic 27 28loop_ 29_symmetry_equiv_pos_as_xyz 30'+x,+y,+z' 31'1/2+x,1/2+y,+z' 32'-x,+y,+z' 33'1/2-x,1/2+y,+z' 34'+x,-y,1/2+z' 35'1/2+x,1/2-y,1/2+z' 36'-x,-y,1/2+z' 37'1/2-x,1/2-y,1/2+z' 38'-x,-y,-z' 39'1/2-x,1/2-y,-z' 40'+x,-y,-z' 41'1/2+x,1/2-y,-z' 42'-x,+y,1/2-z' 43'1/2-x,1/2+y,1/2-z' 44'+x,+y,1/2-z' 45'1/2+x,1/2+y,1/2-z' 46 47loop_ 48_atom_site_label 49_atom_site_type_symbol 50_atom_site_fract_x 51_atom_site_fract_y 52_atom_site_fract_z 53 O1 O 0.0836 0.7446 0.4985 54 O2 O 0.1696 0.5000 0.5000 55 O3 O 0.1684 0.6642 0.2500 56 O4 O 0.2500 0.7500 0.5000 57 O5 O 0.0000 0.3346 0.2500 58 O6 O 0.0000 0.5000 0.5000 59 T1 Si 0.1681 0.6646 0.4372 60 T2 Si 0.0000 0.3356 0.4371 61 62