data_global _chemical_name_mineral 'Poughite' 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 0018500 _chemical_compound_source 'Tambo mine, Coquimbo Regioin, Chile' _chemical_formula_sum 'Fe2 Te2 S O13 H6' _cell_length_a 9.6967 _cell_length_b 14.2676 _cell_length_c 7.8748 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1089.468 _exptl_crystal_density_diffrn 3.737 _symmetry_space_group_name_H-M 'P 21 n b' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2+z' '1/2+x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.78997 0.01378 0.05942 0.01190 Fe2 0.80679 0.46555 0.04731 0.01120 Te1 0.49972 0.40022 0.21999 0.01141 Te2 0.07929 0.09149 0.21520 0.01157 S1 0.71579 0.17290 0.33540 0.01320 OW1 0.89560 0.33720 0.07170 0.02300 H1a 0.86000 0.28800 0.12300 0.05000 H1b 0.95000 0.32200 -0.01400 0.05000 OW2 0.37070 0.11540 0.02820 0.02510 H2a 0.36700 0.16900 -0.02500 0.05000 H2b 0.42300 0.11700 0.12000 0.05000 O3 0.91780 0.01930 0.26090 0.01210 O4 0.68510 0.43850 0.26510 0.01060 O5 0.42760 0.01370 0.36070 0.01620 O6 0.14470 0.08590 0.44010 0.01270 O7 0.44140 0.41930 0.44510 0.01760 O8 0.17070 0.48650 0.36980 0.01690 O9 0.71960 0.09800 0.46300 0.01740 O10 0.69330 0.13300 0.16150 0.01680 O11 0.84790 0.22390 0.33820 0.01880 O12 0.60090 0.23520 0.37470 0.02000 OW13 0.21400 0.28450 0.28440 0.05500 H13a 0.23100 0.27200 0.39100 0.05000 H13b 0.16600 0.33600 0.27100 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 Fe1 0.00840 0.01860 0.00870 -0.00090 -0.00030 -0.00010 Fe2 0.00950 0.01450 0.00960 -0.00040 0.00000 -0.00100 Te1 0.00820 0.01600 0.01000 -0.00070 -0.00030 -0.00041 Te2 0.00850 0.01650 0.00970 -0.00110 -0.00030 0.00034 S1 0.01380 0.01320 0.01240 0.00130 0.00340 0.00060 OW1 0.02500 0.02100 0.02200 0.01000 0.00500 0.00200 OW2 0.03500 0.01400 0.02600 -0.00200 -0.01200 0.00200 O3 0.00400 0.02100 0.01100 -0.00400 -0.00100 0.00100 O4 0.00800 0.01700 0.00700 -0.00100 0.00000 -0.00200 O5 0.01300 0.02300 0.01300 0.00900 0.00100 0.00200 O6 0.00800 0.02200 0.00800 0.00400 0.00200 -0.00300 O7 0.01700 0.02600 0.01000 0.00300 0.00700 -0.00100 O8 0.01100 0.02800 0.01200 0.00100 -0.00200 0.00300 O9 0.01900 0.02000 0.01400 -0.00100 -0.00100 -0.00100 O10 0.01800 0.02100 0.01100 0.00300 0.00100 0.00000 O11 0.02200 0.01500 0.01900 -0.00600 -0.00100 0.00100 O12 0.01600 0.02400 0.02100 0.00800 0.00800 0.00200 OW13 0.09700 0.03600 0.03100 -0.00100 -0.02200 0.00300