data_global _chemical_name_mineral 'Dufrenite' loop_ _publ_author_name 'Moore P B' _journal_name_full 'American Mineralogist' _journal_volume 55 _journal_year 1970 _journal_page_first 135 _journal_page_last 169 _publ_section_title ; Crystal chemistry of the basic iron phosphates ; _database_code_amcsd 197 _chemical_formula_sum 'Fe6 P4 Ca O24 H8' _cell_length_a 25.84 _cell_length_b 5.126 _cell_length_c 13.78 _cell_angle_alpha 90.0 _cell_angle_beta 111.2 _cell_angle_gamma 90.0 _cell_volume 1701.716 _exptl_crystal_density_diffrn 3.478 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.0 0.0 0.0 0.01456 Fe2 0.25 0.25 0.0 0.01583 Fe3 0.1529 -0.015 0.1116 0.01279 Fe4 0.1401 -0.222 0.3545 0.01494 P1 0.2185 0.2612 0.3312 0.0152 P2 0.079 0.2808 0.397 0.01748 Ca 0.0 -0.1474 0.25 0.02254 O1 0.0887 0.066 0.3293 0.01444 O2 0.0769 0.5468 0.3422 0.02242 O3 0.0193 0.2255 0.403 0.02343 O4 0.1224 0.2896 0.5055 0.02026 O-H5 0.1727 0.2183 0.017 0.02001 O6 0.2134 0.0108 0.3878 0.01862 O7 0.2029 -0.5144 0.3907 0.02698 O-H8 0.1289 -0.2574 0.2046 0.02343 O9 0.1766 0.2529 0.2203 0.02216 O10 0.2223 -0.2034 0.167 0.02052 O-H11 0.0769 0.1439 0.0645 0.02622 O-H12 0.0243 -0.2853 0.1119 0.0285