data_global _chemical_name_mineral 'Coquimbite' 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 0021043 _chemical_compound_source 'Hongshan Cu-Au deposit, NW China' _chemical_formula_sum '(Al.38 Fe1.621) S3 O21 H18' _cell_length_a 10.9344 _cell_length_b 10.9344 _cell_length_c 17.090 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1769.549 _exptl_crystal_density_diffrn 2.068 _symmetry_space_group_name_H-M 'P -3 1 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,1/2+z' 'y,-x+y,-z' '-y,-x,1/2-z' '-x+y,-x,z' '-x,-x+y,1/2+z' '-x,-y,-z' '-x+y,y,1/2-z' '-y,x-y,z' 'y,x,1/2+z' 'x-y,x,-z' 'x,x-y,1/2-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 Al 0.00000 0.00000 0.00000 0.66000 0.01480 Fe 0.00000 0.00000 0.00000 0.34000 0.01480 Fe1 0.33333 0.66667 0.25000 0.96900 0.01180 Al1 0.33333 0.66667 0.25000 0.03100 0.01180 Fe2 0.66667 0.33333 0.00252 0.96600 0.01692 Al2 0.66667 0.33333 0.00252 0.03400 0.01692 S 0.24478 0.41509 0.12311 1.00000 0.01538 O1 0.31837 0.34508 0.09143 1.00000 0.02470 O2 0.10834 0.31138 0.15505 1.00000 0.02300 O3 0.22010 0.49412 0.06001 1.00000 0.02240 O4 0.33577 0.51624 0.18439 1.00000 0.01820 OW1 0.16739 0.07062 0.06237 1.00000 0.02460 OW2 0.44900 0.11620 0.21010 1.00000 0.03250 OW3 0.57210 0.16230 0.07126 1.00000 0.03060 H1A 0.21800 0.15700 0.07270 1.00000 0.03700 H1B 0.18000 0.02400 0.09170 1.00000 0.03700 H2A 0.37400 0.04300 0.20600 1.00000 0.04900 H2B1 0.51000 0.10600 0.23800 0.47300 0.04900 H2B2 0.43700 0.17900 0.23400 0.52700 0.04900 H3A 0.59400 0.10400 0.07100 1.00000 0.04600 H3B 0.53300 0.15800 0.11600 1.00000 0.04600 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 Al 0.01270 0.01270 0.01910 0.00634 0.00000 0.00000 Fe 0.01270 0.01270 0.01910 0.00634 0.00000 0.00000 Fe1 0.01110 0.01110 0.01330 0.00554 0.00000 0.00000 Al1 0.01110 0.01110 0.01330 0.00554 0.00000 0.00000 Fe2 0.01780 0.01780 0.01510 0.00892 0.00000 0.00000 Al2 0.01780 0.01780 0.01510 0.00892 0.00000 0.00000 S 0.01520 0.01270 0.01740 0.00630 -0.00064 -0.00202 O1 0.02180 0.01940 0.03370 0.01100 -0.00020 -0.00890 O2 0.01920 0.01860 0.02510 0.00500 0.00320 0.00050 O3 0.02280 0.02010 0.02130 0.00840 -0.00430 0.00120 O4 0.01910 0.01670 0.01980 0.00970 -0.00430 -0.00540 OW1 0.02500 0.01610 0.03160 0.00940 -0.00880 -0.00170 OW2 0.03140 0.02700 0.03330 0.01020 0.00220 -0.00240 OW3 0.04120 0.02870 0.02820 0.02210 0.01510 0.01130