data_global _chemical_name_mineral 'Paracoquimbite' loop_ _publ_author_name 'Yang Z' 'Giester G' _journal_name_full 'European Journal of Mineralogy' _journal_volume 30 _journal_year 2018 _journal_page_first 849 _journal_page_last 858 _publ_section_title ; Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China ; _database_code_amcsd 0021042 _chemical_compound_source 'Hongshan Cu-Au deposit, NW China' _chemical_formula_sum 'Fe1.938 Al.062 S3 O21 H18' _cell_length_a 10.9631 _cell_length_b 10.9631 _cell_length_c 51.473 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 5357.681 _exptl_crystal_density_diffrn 2.084 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 Fe1 0.00000 0.00000 0.00000 0.92100 0.01680 Al1 0.00000 0.00000 0.00000 0.08000 0.01680 Fe2 0.00000 0.00000 0.50000 0.98000 0.02000 Al2 0.00000 0.00000 0.50000 0.02000 0.02000 Fe3 0.00000 0.00000 0.25078 0.97400 0.01320 Al3 0.00000 0.00000 0.25078 0.02600 0.01320 Fe4 0.00000 0.00000 0.16772 0.98000 0.01640 Al4 0.00000 0.00000 0.16772 0.02000 0.01640 Fe5 0.00000 0.00000 0.66524 0.97100 0.01830 Al5 0.00000 0.00000 0.66524 0.02900 0.01830 S1 0.24958 0.41606 0.87555 1.00000 0.01600 S2 0.58362 0.75489 0.95946 1.00000 0.01690 O1 0.32570 0.34920 0.86496 1.00000 0.02380 O2 0.65470 0.68240 0.96979 1.00000 0.02650 O3 0.11440 0.31090 0.88629 1.00000 0.02340 O4 0.68540 0.89130 0.94873 1.00000 0.02520 O5 0.22240 0.49330 0.85463 1.00000 0.02100 O6 0.50560 0.77830 0.98065 1.00000 0.02420 O7 0.33990 0.51870 0.89583 1.00000 0.02010 O8 0.48230 0.66310 0.93932 1.00000 0.01970 OW1 0.17190 0.07320 0.85513 1.00000 0.02890 OW2 0.92770 0.82730 0.97877 1.00000 0.02830 OW3 0.44810 0.11640 0.90124 1.00000 0.03690 OW4 0.88430 0.54800 0.92896 1.00000 0.03520 OW5 0.59540 0.43450 0.85517 1.00000 0.03100 OW6 0.57410 0.41090 0.97561 1.00000 0.03230 H1A 0.18000 0.02500 0.86430 1.00000 0.04300 H1B 0.21300 0.15800 0.85760 1.00000 0.04300 H2A 0.84600 0.77400 0.97550 1.00000 0.04200 H2B 0.97500 0.81200 0.97080 1.00000 0.04200 H3A 0.37900 0.03900 0.90120 1.00000 0.05500 H3B 0.44200 0.16100 0.90700 1.00000 0.05500 H4A 0.95800 0.61900 0.92790 1.00000 0.05300 H4B 0.85000 0.56600 0.92270 1.00000 0.05300 H5A 0.62700 0.47000 0.86910 1.00000 0.04700 H5B 0.52500 0.40800 0.85440 1.00000 0.04700 H6A 0.59200 0.49400 0.97590 1.00000 0.04800 H6B 0.53800 0.38400 0.96330 1.00000 0.04800 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 0.01500 0.01500 0.02040 0.00000 0.00000 0.00750 Al1 0.01500 0.01500 0.02040 0.00000 0.00000 0.00750 Fe2 0.01770 0.01770 0.02460 0.00000 0.00000 0.00880 Al2 0.01770 0.01770 0.02460 0.00000 0.00000 0.00880 Fe3 0.01250 0.01250 0.01470 0.00000 0.00000 0.00625 Al3 0.01250 0.01250 0.01470 0.00000 0.00000 0.00625 Fe4 0.01650 0.01650 0.01610 0.00000 0.00000 0.00825 Al4 0.01650 0.01650 0.01610 0.00000 0.00000 0.00825 Fe5 0.01910 0.01910 0.01660 0.00000 0.00000 0.00954 Al5 0.01910 0.01910 0.01660 0.00000 0.00000 0.00954 S1 0.01560 0.01330 0.01860 -0.00140 -0.00070 0.00700 S2 0.01330 0.01640 0.01950 -0.00020 -0.00190 0.00640 O1 0.02060 0.02200 0.03000 -0.00770 -0.00020 0.01150 O2 0.02020 0.02490 0.03670 -0.00160 -0.00910 0.01300 O3 0.02010 0.01920 0.02560 0.00050 0.00270 0.00600 O4 0.02230 0.02070 0.02600 0.00240 -0.00050 0.00570 O5 0.02260 0.01660 0.02000 0.00250 -0.00260 0.00700 O6 0.02160 0.02340 0.02260 -0.00410 0.00210 0.00760 O7 0.02230 0.01810 0.02140 -0.00590 -0.00500 0.01140 O8 0.01820 0.02310 0.02020 -0.00360 -0.00490 0.01200 OW1 0.03400 0.01890 0.03410 -0.00050 -0.01490 0.01330 OW2 0.01730 0.02650 0.03860 -0.01300 -0.00330 0.00910 OW3 0.03510 0.02610 0.04100 -0.00750 0.00310 0.00920 OW4 0.02840 0.03690 0.03500 0.00600 -0.00180 0.01250 OW5 0.02470 0.03440 0.03650 -0.01030 -0.00130 0.01660 OW6 0.04250 0.02760 0.03090 -0.00420 -0.01630 0.02060