data_global _chemical_name_mineral 'Gatehouseite' loop_ _publ_author_name 'Elliott P' 'Pring A' _journal_name_full 'Mineralogical Magazine' _journal_volume 75 _journal_year 2011 _journal_page_first 2823 _journal_page_last 2832 _publ_section_title ; The crystal structure of gatehouseite ; _database_code_amcsd 0018567 _chemical_compound_source 'Iron Monarch quarry, Iron Knob, South Australia, Australia' _chemical_formula_sum 'Mn5 (P1.76 Si.18 As.06) O12 H4' _cell_length_a 17.9733 _cell_length_b 5.6916 _cell_length_c 9.130 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 933.970 _exptl_crystal_density_diffrn 3.803 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+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 Mn1 0.43287 0.26702 0.75423 1.00000 0.01270 Mn2 0.02916 0.05350 0.89058 1.00000 0.01360 Mn3 0.22447 0.06464 0.85360 1.00000 0.01270 Mn4 0.12506 0.55556 0.87768 1.00000 0.01080 Mn5 0.32013 0.58215 -0.00286 1.00000 0.01370 P1 0.37369 0.11630 0.07189 0.88000 0.01320 Si1 0.37369 0.11630 0.07189 0.09000 0.01320 As1 0.37369 0.11630 0.07189 0.03000 0.01320 P2 0.12297 0.19340 0.17988 0.88000 0.00870 Si2 0.12297 0.19340 0.17988 0.09000 0.00870 As2 0.12297 0.19340 0.17988 0.03000 0.00870 O-h1 0.04860 0.72750 0.01690 1.00000 0.01730 O-h2 0.20420 0.38420 0.73710 1.00000 0.01550 O-h3 0.04400 0.36580 0.75600 1.00000 0.01740 O-h4 0.21650 0.74090 -0.03000 1.00000 0.01760 O5 0.14370 0.42870 0.25750 1.00000 0.01570 O6 0.12730 0.22460 0.00910 1.00000 0.01480 O7 0.17320 -0.01380 0.22800 1.00000 0.01670 O8 0.04270 0.11590 0.21900 1.00000 0.01870 O9 0.37600 0.11700 0.24340 1.00000 0.01410 O10 0.29690 0.21150 0.02010 1.00000 0.01830 O11 0.43110 0.29260 0.00370 1.00000 0.01790 O12 0.39090 0.86450 0.01880 1.00000 0.01760 H1 0.00200 0.64900 0.01700 1.00000 0.05000 H2 0.24500 0.48700 0.76100 1.00000 0.05000 H3 0.07400 0.33000 0.67200 1.00000 0.05000 H4 0.21200 0.78500 0.07200 1.00000 0.05000 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 Mn1 0.01420 0.01360 0.01050 0.00000 0.00010 -0.00030 Mn2 0.01420 0.01280 0.01360 0.00130 -0.00140 -0.00020 Mn3 0.01480 0.01200 0.01120 0.00070 -0.00150 -0.00020 Mn4 0.01280 0.00980 0.00980 -0.00010 0.00040 -0.00030 Mn5 0.01590 0.01280 0.01250 -0.00010 -0.00170 0.00030 P1 0.01650 0.01410 0.00890 -0.00010 0.00000 -0.00030 Si1 0.01650 0.01410 0.00890 -0.00010 0.00000 -0.00030 As1 0.01650 0.01410 0.00890 -0.00010 0.00000 -0.00030 P2 0.01110 0.00940 0.00550 0.00050 -0.00170 0.00010 Si2 0.01110 0.00940 0.00550 0.00050 -0.00170 0.00010 As2 0.01110 0.00940 0.00550 0.00050 -0.00170 0.00010 O-h1 0.01900 0.01900 0.01400 0.00100 -0.00100 -0.00500 O-h2 0.01400 0.01500 0.01700 0.00100 0.00100 0.00040 O-h3 0.02100 0.01900 0.01300 0.00200 0.00100 0.00350 O-h4 0.02100 0.02200 0.01000 -0.00320 -0.00190 0.00100 O5 0.02400 0.01330 0.01000 0.00000 -0.00300 -0.00170 O6 0.01700 0.01540 0.01200 0.00300 -0.00300 0.00200 O7 0.01900 0.01400 0.01700 -0.00130 -0.00100 0.00290 O8 0.01700 0.01900 0.02000 -0.00500 -0.00200 0.00100 O9 0.01800 0.01650 0.00800 -0.00070 -0.00110 0.00000 O10 0.01600 0.01900 0.02000 -0.00100 -0.00200 0.00100 O11 0.02100 0.02100 0.01200 0.00200 -0.00200 -0.00500 O12 0.01800 0.02200 0.01300 -0.00200 -0.00230 -0.00200