#********************************************************************************* # # Crystallographic Information File for Offretite # # Reference : # Gard, J.A. and Tait, J.M. # Acta Crystallogr., B28, 825-834, (1972) # # # CIF downloaded from the IZA-SC Database of Zeolite Structures # Ch. Baerlocher and L.B. McCusker, # Database of Zeolite Structures: http://www.iza-structure.org/databases/ # #********************************************************************************** data_Offretite _chemical_name_systematic 'Offretite' _cell_length_a 13.291 _cell_length_b 13.291 _cell_length_c 7.582 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P -6 m 2' _symmetry_space_group_name_H-M 'P -6 m 2' _symmetry_space_group_name_Hall 'P -6 2' _space_group.IT_number 187 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy K1 K 0 0 0.5 2.2 1 MG Mg 0.33333 0.66667 0 1.8 0.82 CA1 Ca 0.66667 0.33333 0.377 3.3 0.39 CA2 Ca 0 0 0.13 4 0.07 SI1 Si 0.0027 0.2342 0.2085 0.88 1 SI2 Si 0.093 0.4251 0.5 0.68 1 O1 O 0.029 0.351 0.329 2.29 1 O2 O 0.101 0.202 0.257 2.2 1 O3 O 0.255 0.127 0.293 3.3 1 O4 O 0.012 0.267 0 1.5 1 O5 O 0.23 0.46 0.5 1.5 1 O6 O 0.075 0.537 0.5 2 1 H2O1 O2-(H2O) 0.33333 0.66667 0.261 1.7 0.9 H2O2 O2-(H2O) 0.243 0.486 0 1.7 0.34 H2O3 O2-(H2O) 0.16 0.52 0 2.6 0.14 H2O4 O2-(H2O) 0.485 0.242 0.5 4 0.58 H2O5 O2-(H2O) 0.562 0.438 0.172 4.7 0.47 H2O6 O2-(H2O) 0.53 0.35 0 3 0.17 H2O7 O2-(H2O) 0.66667 0.33333 0.24 1.6 0.3 # End of data for Offretite