data_global _chemical_name_mineral 'Amarillite' loop_ _publ_author_name 'Li J J' 'Zhou J L' 'Dong W' _journal_name_full 'Chinese Science Bulletin' _journal_volume 35 _journal_year 1990 _journal_page_first 2073 _journal_page_last 2075 _publ_section_title ; The structure of amarillite ; _database_code_amcsd 0012226 _chemical_compound_source 'Qinghai Province, China' _chemical_formula_sum 'Na Fe S2 O14 H12' _cell_length_a 8.4190 _cell_length_b 10.8409 _cell_length_c 12.4717 _cell_angle_alpha 90 _cell_angle_beta 95.495 _cell_angle_gamma 90 _cell_volume 1133.055 _exptl_crystal_density_diffrn 2.222 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na 0.00000 0.91671 0.25000 0.02950 Fe3+ 0.50000 0.00000 0.50000 0.01820 S 0.25833 0.14758 0.32305 0.01850 O1 0.39665 0.12949 0.40659 0.03060 Wat2 0.53629 0.12204 0.62044 0.03010 Wat3 0.70936 0.04432 0.44719 0.04220 O4 0.24068 0.03375 0.25903 0.02500 O5 0.29336 0.25360 0.25852 0.02830 O6 0.11309 0.16700 0.37797 0.03500 Wat7 0.04401 0.13623 0.93807 0.03620 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 Na 0.02950 0.04060 0.01970 0.00000 0.00850 0.00000 Fe3+ 0.02390 0.02130 0.01030 0.00110 0.00630 0.00250 S 0.02640 0.01790 0.01210 0.00130 0.00550 0.00160 O1 0.04060 0.02520 0.02420 0.00190 -0.00640 0.00090 Wat2 0.03510 0.03530 0.01860 0.00910 -0.00480 -0.00640 Wat3 0.03350 0.07480 0.02020 -0.01560 0.01290 0.00010 O4 0.03810 0.02220 0.01560 -0.00330 0.00700 -0.00380 O5 0.03690 0.02290 0.02530 -0.00370 0.00370 0.00840 O6 0.03920 0.03640 0.03320 0.01100 0.02260 0.00280 Wat7 0.04830 0.03730 0.02360 0.01140 0.00670 -0.00090