#********************************************************************************* # # Crystallographic Information File for Harmotome # # Reference : # Rinaldi, R., Pluth, J.J. and Smith, J.V. # Acta Crystallogr., B30, 2426-2433, (1974) # # CIF downloaded from the IZA-SC Database of Zeolite Structures # Ch. Baerlocher, L.B. McCusker, D.H. Brouwer and B. Marler # Database of Zeolite Structures: https://www.iza-structure.org/databases/ # #***************************************************************************************** data_Harmotome _chemical_name_systematic 'Harmotome' _cell_length_a 9.879 _cell_length_b 14.139 _cell_length_c 8.693 _cell_angle_alpha 90 _cell_angle_beta 124.81 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 1 21/m 1' _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' _space_group.IT_number 11 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 BA Ba 0.8629 0.25 0.19441 1.79 1 CA Ca 0.5869 0.6286 0.4799 0 0.15 SI1 Si 0.7367 0.0248 0.284 0.82 0.75 SI2 Si 0.4214 0.141 0.0136 0.77 0.75 SI3 Si 0.0577 0.0075 0.2898 0.78 0.75 SI4 Si 0.1216 0.139 0.0375 0.85 0.75 AL1 Al 0.7367 0.0248 0.284 0.82 0.25 AL2 Al 0.4214 0.141 0.0136 0.77 0.25 AL3 Al 0.0577 0.0075 0.2898 0.78 0.25 AL4 Al 0.1216 0.139 0.0375 0.85 0.25 O1 O 0.1042 0.0896 0.1958 2.45 1 O2 O 0.647 0.5726 0.1679 1.8 1 O3 O 0.6163 0.1186 0.1792 1.58 1 O4 O 0.005 0.9083 0.1711 2.05 1 O5 O 0.9057 0.0515 0.2955 1.47 1 O6 O 0.3137 0.3709 0.1017 1.84 1 O7 O 0.7808 0.4856 0.4976 1.68 1 O8 O 0.5885 0.75 0.0573 1.76 1 O9 O 0.0661 0.25 0.0256 1.99 1 H2O1 O2-(H2O) 0.8004 0.75 0.4889 5.5 1 H2O2 O2-(H2O) 0.1148 0.75 0.4593 4.8 1 H2O3 O2-(H2O) 0.3027 0.8628 0.1324 5.8 1 H2O4 O2-(H2O) 0.4611 0.75 0.5134 47 1 H2O5 O2-(H2O) 0.5 0.5 0.5 35 1 0 0 0 0 0 # End of data for Harmotome