data_global _chemical_name_mineral 'Sigloite' loop_ _publ_author_name 'Hawthorne F C' _journal_name_full 'Mineralogy and Petrology' _journal_volume 38 _journal_year 1988 _journal_page_first 201 _journal_page_last 211 _publ_section_title ; Sigloite: The oxidation mechanism in [M2(PO4)2(OH)2(H21O)2] structures ; _database_code_amcsd 0014617 _chemical_compound_source 'Siglo XX Mine, Llallagau, Bolivia' _chemical_formula_sum 'Fe.5 Al P O9 H8.5' _cell_length_a 5.190 _cell_length_b 10.419 _cell_length_c 7.033 _cell_angle_alpha 105.00 _cell_angle_beta 111.31 _cell_angle_gamma 70.87 _cell_volume 330.494 _exptl_crystal_density_diffrn 2.396 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Fe 0.01850 0.00120 -0.00660 0.50000 0.01950 Al1 0.00000 0.50000 0.00000 1.00000 ? Al2 0.00000 0.50000 0.50000 1.00000 ? P 0.33110 0.66930 0.91070 1.00000 ? O1 0.16920 0.64380 0.03570 1.00000 ? O2 0.28830 0.57960 0.69710 1.00000 ? O3 0.21910 0.82290 0.88420 1.00000 ? O4 0.34640 0.36070 0.96920 1.00000 ? O-H5 0.13740 0.50280 0.28990 1.00000 ? O6 0.25180 0.31880 0.55460 1.00000 ? Wat7A 0.29170 0.98430 0.29120 0.50000 0.02700 Wat7B 0.36220 0.01050 0.23880 0.50000 0.02700 O-H8A 0.23060 0.09590 0.93590 0.50000 0.02600 Wat8B 0.12770 0.10050 0.83810 0.50000 0.02600 Wat9A 0.21850 0.81200 0.48370 0.50000 0.02500 Wat9B 0.30710 0.86380 0.55380 0.50000 0.02500 H6A 0.41000 0.27600 0.53000 1.00000 0.01000 H6B 0.29400 0.32100 0.65900 1.00000 0.01000 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 Al1 0.01040 0.01740 0.00610 -0.00800 0.00270 0.00320 Al2 0.01100 0.01970 0.00570 -0.00730 0.00250 0.00370 P 0.00920 0.01560 0.00800 -0.00590 0.00280 0.00390 O1 0.01500 0.02120 0.01080 -0.01030 0.00610 0.00280 O2 0.01250 0.02400 0.00910 -0.00980 0.00370 0.00360 O3 0.02330 0.01920 0.02130 -0.00540 0.01020 0.00930 O4 0.01010 0.02380 0.00960 -0.00770 0.00300 0.00320 O-H5 0.01110 0.02490 0.00720 -0.00820 0.00320 0.00510 O6 0.01730 0.02520 0.01120 -0.00490 0.00430 0.00580