#********************************************************************************* # # Crystallographic Information File for Cancrinite # # Reference : # Smolin, Y.I., Shepelev, Y.F., Butikova, I.K. and Kobyakov, I.B. # Kristallografiya, 26, 63-66, (1981) # # # 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_Cancrinite _chemical_name_systematic 'Cancrinite' _cell_length_a 12.635 _cell_length_b 12.635 _cell_length_c 5.115 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 63' _symmetry_space_group_name_H-M 'P 63' _symmetry_space_group_name_Hall 'P 6c' _space_group.IT_number 173 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 NA1 Na 0.6667 0.3333 0.1354 1.86 1 NA2 Na 0.1254 0.2521 0.2943 1.21 1 SI1 Si 0.33 0.4115 0.75 0.32 1 AL1 Al 0.0772 0.4121 0.75 0.27 1 O1 O 0.2019 0.4035 0.6586 0.56 1 O2 O 0.1157 0.5619 0.7248 0.74 1 O3 O 0.0329 0.3526 0.0588 0.69 1 O4 O 0.3161 0.3582 0.0486 0.72 1 C1 C 0 0 0.173 3.27 0.595 O5 O 0.1179 0.0603 0.173 1.57 0.6 H2O1 O2-(H2O) 0.378 0.701 0.179 5.28 0.333 # End of data for Cancrinite