#********************************************************************************* # # Crystallographic Information File for Roggianite # # Reference : # Giuseppetti, G., Mazzi, F., Tadini, C. and Galli, E. # N. Jb. Miner. Mh., 7, 307-314, (1991) # # # 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_Roggianite _chemical_name_systematic 'Roggianite' _cell_length_a 18.33 _cell_length_b 18.33 _cell_length_c 9.16 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'I 4/m c m' _symmetry_space_group_name_H-M 'I 4/m c m' _symmetry_space_group_name_Hall '-I 4 2c' _space_group.IT_number 140 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 Ca1 Ca 0.1769 0.1769 0.25 1.34 1 SI1 Si 0.1044 0.281 0 0.95 1 SI2 Si 0.1159 0.0408 0 0.79 1 BE1 Be 0.2619 0.2381 0 1.42 1 AL1 Al 0.2177 0 0.25 0.87 1 O1 O 0.1353 0.3647 0 1.26 1 O2 O 0.1641 0.0579 0.1457 1.26 1 O3 O 0.0579 0.2673 0.1461 1.74 1 O4 O 0.0451 0.0936 0 1.66 1 O5 O 0.1725 0.2246 0 1.18 1 O6 O 0.2935 0.2065 0.1512 1.34 1 H1 H 0.324 0.176 0.145 2.37 1 H2O1 O2-(H2O) 0.445 0.055 0.264 17.37 0.41 H2O2 O2-(H2O) 0.375 0.079 0 10.26 0.27 H2O1 O2-(H2O) 0.445 0.055 0.264 17.37 0.41 # End of data for Roggianite