data_global _chemical_name_mineral 'Mackayite' loop_ _publ_author_name 'Pertlik F' 'Gieren A' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1977 _journal_year 1977 _journal_page_first 145 _journal_page_last 154 _publ_section_title ; Verfeinerung der kristallstruktur von mackayite Fe(OH)[Te2O5] ; _database_code_amcsd 0014758 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe Te2 O6 H' _cell_length_a 11.80 _cell_length_b 11.80 _cell_length_c 15.10 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2102.524 _exptl_crystal_density_diffrn 5.156 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe 0.00000 0.25000 0.23036 Te 0.29844 0.34749 0.11144 O1 0.26084 0.51084 0.12500 O2 0.38237 0.37791 0.00531 O3 0.38768 0.17442 0.06165 O-H 0.42941 0.67941 0.12500 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe 0.00836 0.00861 0.01760 -0.00089 0.00000 0.00000 Te 0.01342 0.01507 0.02824 -0.00025 -0.00013 0.00051 O1 0.01495 0.01495 0.02609 0.00380 0.00418 -0.00418 O2 0.01558 0.00976 0.02622 0.00190 0.01090 0.00177 O3 0.01242 0.00570 0.04166 0.00076 -0.00025 0.00190 O-H 0.01368 0.01368 0.01317 -0.00355 0.00126 -0.00126