data_global _chemical_name_mineral 'Paravauxite' loop_ _publ_author_name 'Gatta G D' 'Vignola P' 'Meven M' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 841 _journal_page_last 850 _publ_section_title ; On the complex H-bonding network in paravauxite, Fe2+Al2(PO4)2(OH)2*8H2O: A single-crystal neutron diffraction study ; _database_code_amcsd 0020472 _chemical_compound_source 'Siglo Veinte mine, Potosi Department, Bolivia' _chemical_formula_sum 'Fe.921 Al2 P2 O18 H17.913' _cell_length_a 5.240 _cell_length_b 10.567 _cell_length_c 6.968 _cell_angle_alpha 106.82 _cell_angle_beta 110.77 _cell_angle_gamma 72.23 _cell_volume 336.356 _exptl_crystal_density_diffrn 2.337 _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 0.00000 0.00000 0.00000 0.92100 0.01110 Al1 0.00000 0.50000 0.00000 1.02500 0.00600 Al2 0.00000 0.50000 0.50000 1.05000 0.00850 P 0.34340 0.66640 0.92230 1.00000 0.00570 OP1 0.16540 0.64770 0.04230 1.00000 0.00810 OP2 0.29410 0.57570 0.70200 1.00000 0.00850 OP3 0.26880 0.81590 0.90670 1.00000 0.01100 OP4 0.34130 0.37230 0.95730 1.00000 0.00730 O-h5 0.14010 0.50320 0.29080 1.00000 0.00870 Ow6 0.23330 0.31890 0.54360 1.00000 0.01230 Ow7 0.24610 0.01290 0.32150 1.00000 0.02730 Ow8 0.22250 0.10900 0.92810 1.00000 0.02340 Ow9 0.26340 0.80720 0.50590 1.00000 0.02430 H1 0.34220 0.48920 0.32770 1.00000 0.02310 H2 0.28950 0.32780 0.69800 1.00000 0.02370 H3 0.41070 0.28090 0.50640 1.00000 0.02830 H4A 0.21980 0.10250 0.41000 0.72100 0.05200 H4B 0.35200 0.07600 0.42300 0.21800 0.05200 H5 0.23290 0.95030 0.39340 1.00000 0.04760 H6 0.10980 0.20100 0.93170 1.00000 0.03490 H7 0.41440 0.11960 -0.01270 1.00000 0.03610 H8 0.25240 0.81580 0.64640 1.00000 0.04170 H9A 0.10100 0.76800 0.43100 0.20740 0.05100 H9B 0.17390 0.73450 0.41650 0.81000 0.05100 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 Fe 0.01030 0.00650 0.01580 -0.00060 0.00530 0.00110 Al1 0.00580 0.00560 0.00540 -0.00110 0.00110 0.00030 Al2 0.00930 0.01090 0.00510 -0.00220 0.00250 0.00070 P 0.00450 0.00580 0.00560 -0.00010 0.00090 0.00120 OP1 0.00960 0.00730 0.00870 -0.00280 0.00450 0.00020 OP2 0.00820 0.01110 0.00500 -0.00370 0.00110 -0.00050 OP3 0.01120 0.00590 0.01630 0.00030 0.00560 0.00310 OP4 0.00590 0.00750 0.00680 0.00020 0.00170 0.00090 O-h5 0.00800 0.01350 0.00510 -0.00320 0.00210 0.00170 Ow6 0.01380 0.01130 0.00900 0.00070 0.00350 0.00150 Ow7 0.02580 0.02970 0.02110 -0.00710 -0.00390 0.01010 Ow8 0.01560 0.01230 0.04590 -0.00190 0.01220 0.00860 Ow9 0.02380 0.03010 0.02310 -0.00180 0.01100 0.01050 H1 0.01430 0.03420 0.02190 -0.00630 0.00440 0.00790 H2 0.02560 0.02520 0.01610 -0.00030 0.00470 0.00560 H3 0.03050 0.02740 0.02640 0.00330 0.01570 0.00570 H5 0.05400 0.05400 0.03720 -0.00810 0.00960 0.02240 H6 0.03410 0.01830 0.05530 0.00050 0.01660 0.01430 H7 0.02220 0.03170 0.05690 -0.00510 0.01300 0.01190 H8 0.04360 0.05200 0.03540 0.00090 0.02300 0.01590