data_global _chemical_name_mineral 'Rodalquilarite' loop_ _publ_author_name 'Kampf A R' 'Mills S J' _journal_name_full 'Journal of Geosciences' _journal_volume 56 _journal_year 2011 _journal_page_first 235 _journal_page_last 247 _publ_section_title ; The role of hydrogen in tellurites: crystal structure refinements of juabite, poughite and rodalquilarite ; _database_code_amcsd 0018501 _chemical_compound_source 'Tambo mine, Coquimbo Regioin, Chile' _chemical_formula_sum 'Fe2 Te4 O12 H3 Cl' _cell_length_a 5.1129 _cell_length_b 6.6481 _cell_length_c 9.0079 _cell_angle_alpha 73.347 _cell_angle_beta 78.053 _cell_angle_gamma 76.709 _cell_volume 282.200 _exptl_crystal_density_diffrn 5.017 _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 0.27611 0.85489 0.55577 1.00000 0.00733 Te1 0.12008 0.34030 0.68776 1.00000 0.00723 Te2 0.33841 0.16581 0.16967 1.00000 0.00894 O1 0.19340 0.59290 0.53820 1.00000 0.00960 O2 0.36280 0.13610 0.58390 1.00000 0.01030 O3 0.40480 0.31690 0.80530 1.00000 0.01270 H3 0.44900 0.44100 0.79200 1.00000 0.03100 O4 0.54370 0.28490 0.26230 1.00000 0.01300 O5 0.11280 0.03900 0.35490 1.00000 0.00880 O6 0.09840 0.42760 0.12550 1.00000 0.01470 H6 0.06000 0.47000 0.02800 0.50000 0.06000 Cl 0.00000 0.00000 0.00000 1.00000 0.01860 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 0.00710 0.00701 0.00800 -0.00156 -0.00182 -0.00139 Te1 0.00731 0.00593 0.00782 -0.00083 -0.00094 -0.00117 Te2 0.00901 0.01131 0.00728 -0.00404 -0.00083 -0.00208 O1 0.01510 0.00580 0.00880 -0.00420 -0.00340 -0.00010 O2 0.00790 0.00900 0.01460 -0.00270 0.00310 -0.00630 O3 0.01460 0.00970 0.01570 -0.00260 -0.00710 -0.00220 O4 0.01770 0.01080 0.01280 -0.00680 -0.00800 0.00070 O5 0.00790 0.01020 0.00700 -0.00180 -0.00040 -0.00030 O6 0.01860 0.01220 0.01210 0.00240 -0.00720 -0.00180 Cl 0.01930 0.02010 0.01660 -0.01010 -0.00440 0.00140