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 0000197 _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 _cell_angle_beta 111.20 _cell_angle_gamma 90 _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 0.00000 0.00000 0.00000 0.01456 Fe2 0.25000 0.25000 0.00000 0.01583 Fe3 0.15290 -0.01500 0.11160 0.01279 Fe4 0.14010 -0.22200 0.35450 0.01494 P1 0.21850 0.26120 0.33120 0.01520 P2 0.07900 0.28080 0.39700 0.01748 Ca 0.00000 -0.14740 0.25000 0.02254 O1 0.08870 0.06600 0.32930 0.01444 O2 0.07690 0.54680 0.34220 0.02242 O3 0.01930 0.22550 0.40300 0.02343 O4 0.12240 0.28960 0.50550 0.02026 O-H5 0.17270 0.21830 0.01700 0.02001 O6 0.21340 0.01080 0.38780 0.01862 O7 0.20290 -0.51440 0.39070 0.02698 O-H8 0.12890 -0.25740 0.20460 0.02343 O9 0.17660 0.25290 0.22030 0.02216 O10 0.22230 -0.20340 0.16700 0.02052 O-H11 0.07690 0.14390 0.06450 0.02622 O-H12 0.02430 -0.28530 0.11190 0.02850