1data_MSE 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 18.2460(250) 18_cell_length_b 18.2460(170) 19_cell_length_c 20.5570(120) 20_cell_angle_alpha 90.0000(0) 21_cell_angle_beta 90.0000(700) 22_cell_angle_gamma 90.0000(0) 23 24_symmetry_space_group_name_H-M 'P 42/m n m' 25_symmetry_Int_Tables_number 136 26_symmetry_cell_setting tetragonal 27 28loop_ 29_symmetry_equiv_pos_as_xyz 30'+x,+y,+z' 31'1/2-y,1/2+x,1/2+z' 32'-x,-y,+z' 33'1/2+y,1/2-x,1/2+z' 34'1/2-x,1/2+y,1/2+z' 35'+y,+x,+z' 36'1/2+x,1/2-y,1/2+z' 37'-y,-x,+z' 38'-x,-y,-z' 39'1/2+y,1/2-x,1/2-z' 40'+x,+y,-z' 41'1/2-y,1/2+x,1/2-z' 42'1/2+x,1/2-y,1/2-z' 43'-y,-x,-z' 44'1/2-x,1/2+y,1/2-z' 45'+y,+x,-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 0.1287 0.7229 0.1941 54 O2 O 0.0553 0.7515 0.0873 55 O3 O 0.1800 0.6805 0.0811 56 O4 O 0.1792 0.8208 0.1113 57 O5 O 0.0538 0.7507 0.3005 58 O6 O 0.1844 0.6913 0.3088 59 O7 O 0.1716 0.8284 0.2723 60 O8 O 0.0831 0.2612 0.1230 61 O9 O 0.0493 0.2384 0.0000 62 O10 O 0.0318 0.1337 0.0862 63 O11 O 0.1728 0.1728 0.1859 64 O12 O 0.0789 0.2553 0.2504 65 O13 O 0.0333 0.1350 0.3085 66 O14 O 0.0609 0.2539 0.3771 67 O15 O 0.0000 0.0000 0.1210 68 O16 O 0.0813 0.0813 0.1978 69 O17 O 0.0000 0.0000 0.2754 70 O18 O 0.1765 0.1765 0.4087 71 O19 O 0.1006 0.2428 0.5000 72 T1 Si 0.1359 0.7444 0.1184 73 T2 Si 0.1344 0.7485 0.2689 74 T3 Si 0.0271 0.2208 0.0742 75 T4 Si 0.1316 0.2508 0.1877 76 T5 Si 0.0299 0.2232 0.3090 77 T6 Si 0.1295 0.2485 0.4261 78 T7 Si 0.0622 0.0622 0.1232 79 T8 Si 0.0622 0.0622 0.2724 80 81