data_global _chemical_name_mineral 'Zunyite' loop_ _publ_author_name 'Baur W H' 'Ohta T' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 390 _journal_page_last 401 _publ_section_title ; The Si5O16 pentamer in zunyite refined and empirical relations for individual silicon-oxygen bonds ; _database_code_amcsd 0009752 _chemical_compound_source 'Quartzsite, Arizona, USA' _chemical_formula_sum 'Si5 Al13 O34 F4 Cl H14' _cell_length_a 13.8654 _cell_length_b 13.8654 _cell_length_c 13.8654 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2665.614 _exptl_crystal_density_diffrn 2.892 _symmetry_space_group_name_H-M 'F -4 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '-z,x,-y' '-z,1/2+x,1/2-y' '1/2-z,x,1/2-y' '1/2-z,1/2+x,-y' '-y,z,-x' '-y,1/2+z,1/2-x' '1/2-y,z,1/2-x' '1/2-y,1/2+z,-x' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' 'x,-z,-y' 'x,1/2-z,1/2-y' '1/2+x,-z,1/2-y' '1/2+x,1/2-z,-y' 'z,-y,-x' 'z,1/2-y,1/2-x' '1/2+z,-y,1/2-x' '1/2+z,1/2-y,-x' 'y,-x,-z' 'y,1/2-x,1/2-z' '1/2+y,-x,1/2-z' '1/2+y,1/2-x,-z' 'x,z,y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' 'z,y,x' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' 'y,x,z' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' '-z,-x,y' '-z,1/2-x,1/2+y' '1/2-z,-x,1/2+y' '1/2-z,1/2-x,y' '-y,-z,x' '-y,1/2-z,1/2+x' '1/2-y,-z,1/2+x' '1/2-y,1/2-z,x' '-x,-y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' 'z,-x,-y' 'z,1/2-x,1/2-y' '1/2+z,-x,1/2-y' '1/2+z,1/2-x,-y' 'y,-z,-x' 'y,1/2-z,1/2-x' '1/2+y,-z,1/2-x' '1/2+y,1/2-z,-x' 'x,-y,-z' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,z,-y' '-x,1/2+z,1/2-y' '1/2-x,z,1/2-y' '1/2-x,1/2+z,-y' '-z,y,-x' '-z,1/2+y,1/2-x' '1/2-z,y,1/2-x' '1/2-z,1/2+y,-x' '-y,x,-z' '-y,1/2+x,1/2-z' '1/2-y,x,1/2-z' '1/2-y,1/2+x,-z' '-x,-z,y' '-x,1/2-z,1/2+y' '1/2-x,-z,1/2+y' '1/2-x,1/2-z,y' '-z,-y,x' '-z,1/2-y,1/2+x' '1/2-z,-y,1/2+x' '1/2-z,1/2-y,x' '-y,-x,z' '-y,1/2-x,1/2+z' '1/2-y,-x,1/2+z' '1/2-y,1/2-x,z' 'z,x,y' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' 'y,z,x' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Si1 0.25000 0.25000 0.25000 1.00000 0.00393 Si2 0.11430 0.11430 0.11430 1.00000 0.00329 Al1 0.75000 0.75000 0.75000 1.00000 0.00317 Al2 0.08556 0.08556 0.76670 1.00000 0.00443 O1 0.82478 0.82478 0.82478 1.00000 0.00443 O2 0.18243 0.18243 0.18243 1.00000 0.01127 O3 0.27949 0.00000 0.00000 1.00000 0.00836 O4 0.17870 0.17870 0.54601 0.66667 0.00798 F4 0.17870 0.17870 0.54601 0.33333 0.00798 O5 0.13834 0.13834 0.00152 1.00000 0.00557 Cl 0.50000 0.50000 0.50000 1.00000 0.00975 H1a 0.22800 0.22800 0.53000 0.33333 0.16465 H1b 0.19000 0.19000 0.48000 0.33333 0.16465 H2 0.33600 0.00000 0.00000 1.00000 0.02406