data_global _chemical_name_mineral 'Langite' loop_ _publ_author_name 'Gentsch M' 'Weber K' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 40 _journal_year 1984 _journal_page_first 1309 _journal_page_last 1311 _publ_section_title ; Structure of langite, Cu4[(OH)6|SO4]*2H2O ; _database_code_amcsd 0009993 _chemical_compound_source 'Allihies mine, County Cork, Ireland' _chemical_formula_sum 'Cu4 S O12 H10' _cell_length_a 7.137 _cell_length_b 6.031 _cell_length_c 11.217 _cell_angle_alpha 90 _cell_angle_beta 90.00 _cell_angle_gamma 90 _cell_volume 482.816 _exptl_crystal_density_diffrn 3.359 _symmetry_space_group_name_H-M 'P 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 0.00000 -0.00270 0.50000 0.01013 Cu2 0.00700 0.50810 0.49790 0.01013 Cu3 -0.00270 0.24480 0.24680 0.01013 Cu4 -0.00910 0.74560 0.24830 0.01013 S 0.42260 0.18220 0.08290 0.01393 O1 0.48030 0.04760 0.18610 0.02660 O2 0.21730 0.23040 0.09160 0.01393 O3 0.52400 0.39380 0.07920 0.02533 O4 0.45980 0.93970 0.47200 0.02786 O5 0.13910 0.74400 0.05600 0.01140 O6 0.88280 0.51000 0.65980 0.01140 O7 0.85880 0.24630 0.94310 0.01013 O8 0.11200 0.00150 0.33980 0.01140 O9 0.87540 0.00600 0.66320 0.01140 O10 0.11120 0.50400 0.83720 0.01140 O11 0.73860 0.26200 0.40230 0.02153 O12 0.48270 0.57950 0.30350 0.03040 H1 0.27900 0.74400 0.06000 ? H2 0.26300 0.35800 0.13300 ? H3 0.71900 0.24600 0.94300 ? H4 0.22800 0.98100 0.38300 ? H5 0.74300 0.01200 0.17100 ? H6 0.23500 0.52400 0.32600 ? H7 0.65200 0.36800 0.36900 ? H8 0.64500 0.15400 0.42600 ? H9 0.48200 0.73400 0.26400 ? H10 0.49600 0.51800 0.22900 ? 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 Cu1 0.01500 0.00860 0.00850 0.00060 -0.00070 0.00130 Cu2 0.01530 0.00860 0.00820 0.00210 0.00020 0.00110 Cu3 0.01510 0.00680 0.00880 0.00020 -0.00180 0.00000 Cu4 0.01290 0.00670 0.00910 0.00040 -0.00260 0.00030 S 0.00910 0.01880 0.01360 -0.00010 -0.00080 0.00010 O1 0.02300 0.03300 0.02500 0.00300 -0.00600 0.01300 O2 0.00900 0.01500 0.01900 0.00200 0.00000 0.01300 O3 0.01800 0.03000 0.02600 -0.01100 0.00000 -0.00100 O4 0.01700 0.03800 0.03100 -0.00800 0.00000 -0.00100 O5 0.01200 0.01000 0.01300 0.00000 0.00000 0.01000 O6 0.01100 0.01200 0.01000 0.00000 -0.00100 0.00100 O7 0.01000 0.00900 0.01300 -0.00200 -0.00200 -0.00300 O8 0.01200 0.01000 0.01100 -0.00100 -0.00100 0.00200 O9 0.01200 0.00700 0.01300 0.00200 -0.00100 0.00000 O10 0.01400 0.01100 0.00800 0.00000 -0.00100 -0.00200 O11 0.01500 0.01900 0.03200 0.00000 -0.00100 -0.00100 O12 0.02200 0.03700 0.03400 0.00100 -0.00400 0.00300