data_global _chemical_name_mineral 'Langite' loop_ _publ_author_name 'Galy J' 'Jaud J' 'Pulou R' 'Sempere R' _journal_name_full 'Bulletin de Mineralogie' _journal_volume 107 _journal_year 1984 _journal_page_first 641 _journal_page_last 648 _publ_section_title ; Structure cristalline de la langite, Cu4[SO4(OH)6H2O]*H2O ; _database_code_amcsd 0012082 _chemical_compound_source 'Mazega, Aveyrone, France' _chemical_formula_sum 'Cu4 S (O12 H10)' _cell_length_a 7.118 _cell_length_b 6.034 _cell_length_c 11.209 _cell_angle_alpha 90 _cell_angle_beta 90.02 _cell_angle_gamma 90 _cell_volume 481.427 _exptl_crystal_density_diffrn 3.369 _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 Cu1 -0.00700 0.49730 0.00220 Cu2 0.00000 -0.00810 0.00000 Cu3 -0.01570 0.24590 0.25040 Cu4 -0.00960 0.74490 0.24900 S 0.41860 0.68230 0.08230 O-H1 0.13900 0.24500 0.05920 Wat2 -0.26700 -0.75900 -0.09580 O-H3 0.11200 0.49700 -0.16130 O-H4 -0.14300 -0.25500 -0.05630 O5 0.21500 0.73200 0.09130 O-H6 -0.12600 -0.50400 0.16350 O-H7 -0.11900 -0.00900 0.15920 O-H8 0.11100 0.00600 -0.16320 O9 0.51900 0.89300 0.07900 O10 0.48000 0.55100 0.18610 O11 0.45700 0.56200 -0.02910 Wat12 0.47900 0.08100 0.30160 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 0.01514 0.00793 0.00827 0.00087 -0.00081 0.00069 Cu2 0.01745 0.00590 0.00637 -0.00239 0.00121 -0.00103 Cu3 0.01232 0.00664 0.00891 0.00000 -0.00162 -0.00034 Cu4 0.01540 0.00664 0.00891 0.00000 -0.00202 0.00034 S 0.00847 0.01660 0.01528 -0.00044 -0.00040 0.00171 O-H1 0.01335 0.01070 0.01337 0.00152 0.00243 0.00000 Wat2 0.00847 0.02306 0.02801 -0.00022 0.00121 0.00411 O-H3 0.01668 0.01217 0.00318 -0.00370 -0.00081 0.00171 O-H4 0.01412 0.00812 0.00700 -0.00044 -0.00081 0.00000 O5 0.00950 0.00461 0.01591 -0.00239 0.00323 0.00000 O-H6 0.01437 0.00332 0.01082 0.00196 0.00202 0.00137 O-H7 0.00385 0.01107 0.01018 -0.00196 0.00243 -0.00411 O-H8 0.01514 0.00719 0.01082 0.00326 -0.00283 0.00480 O9 0.02464 0.03080 0.02100 -0.01741 -0.00606 0.00857 O10 0.02105 0.02914 0.03183 0.00609 -0.00202 0.01131 O11 0.02592 0.03689 0.02037 0.00457 0.00081 -0.01199 Wat12 0.01925 0.03523 0.04583 0.00109 -0.00040 -0.00822