data_global _chemical_name_mineral 'Gladiusite' loop_ _publ_author_name 'Sokolova E V' 'Hawthorne F C' 'McCammon C A' 'Liferovich R P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 1121 _journal_page_last 1130 _publ_section_title ; The crystal structure of gladiusite, (Fe,Mg)4Fe2(PO4)(OH)11(H2O) ; _database_code_amcsd 0005729 _chemical_formula_sum 'Fe4.1 Mn.05 Mg1.69 P (O16 H13)' _cell_length_a 16.950 _cell_length_b 11.650 _cell_length_c 6.2660 _cell_angle_alpha 90 _cell_angle_beta 90.000 _cell_angle_gamma 90 _cell_volume 1237.331 _exptl_crystal_density_diffrn 3.075 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' 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 Fe1 0.07420 0.56530 0.62400 1.00000 0.00880 Fe2 0.06970 0.56720 0.12400 0.48000 0.00880 Mn2 0.06970 0.56720 0.12400 0.05000 0.00880 Mg2 0.06970 0.56720 0.12400 0.45000 0.00880 Fe3 0.23820 0.00340 0.62300 1.00000 0.00720 Fe4 0.23260 0.01050 0.11800 0.50000 0.00720 Mg4 0.23260 0.01050 0.11800 0.50000 0.00720 Fe5 0.11520 0.83880 0.87100 1.00000 0.00740 Fe6 0.10980 0.84480 0.37800 0.12000 0.00740 Mg6 0.10980 0.84480 0.37800 0.74000 0.00740 P -0.05930 0.72810 0.37400 1.00000 0.01580 O-H1 0.11800 0.96410 0.63600 1.00000 0.01170 O-H2 0.11400 0.95700 0.13600 1.00000 0.01170 O-H3 0.22900 0.12200 0.87100 1.00000 0.01490 O-H4 0.22900 0.11200 0.39600 1.00000 0.01490 O-H5 0.12140 0.72800 0.61700 1.00000 0.01190 O-H6 0.13200 0.72600 0.11600 1.00000 0.01190 O-H7 0.14400 0.49500 0.86600 1.00000 0.02370 O-H8 0.14300 0.50700 0.38500 1.00000 0.02370 O-H9 0.23500 0.87900 0.86800 1.00000 0.01100 O-H10 0.23200 0.88600 0.35800 1.00000 0.01100 O11 -0.01590 0.84560 0.39200 1.00000 0.01370 Wat12 -0.00020 0.83400 0.89900 1.00000 0.01370 O-H13 -0.00590 0.58900 0.87900 1.00000 0.01240 O14 -0.01180 0.61500 0.36700 1.00000 0.01240 O15 -0.10050 0.73700 0.15300 1.00000 0.01450 O16 -0.11710 0.72500 0.56100 1.00000 0.01450 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 Fe1 0.00850 0.01010 0.00790 0.00050 0.00820 -0.00190 Fe2 0.00850 0.01010 0.00790 0.00050 0.00820 -0.00190 Mn2 0.00850 0.01010 0.00790 0.00050 0.00820 -0.00190 Mg2 0.00850 0.01010 0.00790 0.00050 0.00820 -0.00190 Fe3 0.00610 0.00920 0.00610 0.00060 -0.00090 0.00720 Fe4 0.00610 0.00920 0.00610 0.00060 -0.00090 0.00720 Mg4 0.00610 0.00920 0.00610 0.00060 -0.00090 0.00720 Fe5 0.00740 0.00880 0.00600 0.00010 0.00090 0.00000 Fe6 0.00740 0.00880 0.00600 0.00010 0.00090 0.00000 Mg6 0.00740 0.00880 0.00600 0.00010 0.00090 0.00000 P 0.01350 0.01620 0.01780 0.00190 -0.00220 -0.01760 O-H1 0.01440 0.01200 0.00870 0.00140 0.00580 -0.00900 O-H2 0.01440 0.01200 0.00870 0.00140 0.00580 -0.00900 O-H3 0.01500 0.01440 0.01540 0.00220 -0.00930 -0.00600 O-H4 0.01500 0.01440 0.01540 0.00220 -0.00930 -0.00600 O-H5 0.01420 0.00790 0.01350 0.00040 -0.01340 -0.00530 O-H6 0.01420 0.00790 0.01350 0.00040 -0.01340 -0.00530 O-H7 0.01860 0.03850 0.01390 0.00950 -0.00460 -0.03240 O-H8 0.01860 0.03850 0.01390 0.00950 -0.00460 -0.03240 O-H9 0.01330 0.00950 0.01020 0.00040 -0.00460 -0.00360 O-H10 0.01330 0.00950 0.01020 0.00040 -0.00460 -0.00360 O11 0.01150 0.02260 0.00690 0.00060 -0.01010 -0.00090 Wat12 0.01150 0.02260 0.00690 0.00060 -0.01010 -0.00090 O-H13 0.01630 0.01010 0.01080 0.00150 0.00780 0.00070 O14 0.01630 0.01010 0.01080 0.00150 0.00780 0.00070 O15 0.00830 0.01680 0.01830 0.01450 0.00030 0.00010 O16 0.00830 0.01680 0.01830 0.01450 0.00030 0.00010