data_global _chemical_name_mineral 'Steverustite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' 'Moffatt E' _journal_name_full 'Mineralogical Magazine' _journal_volume 73 _journal_year 2009 _journal_page_first 235 _journal_page_last 250 _publ_section_title ; Steverustite, Pb5(OH)5[Cu(SO3S)3](H2O)2, a new thiosulphate mineral from the Frongoch mine dump, Devils Bridge, Ceredigion, Wales: description and crystal structure ; _database_code_amcsd 0014592 _chemical_compound_source 'Frongoch mine dump, Devils Bridge, Ceredigion, Wales' _chemical_formula_sum 'Pb5 Cu S6 O15.67 H8.34' _cell_length_a 12.5631 _cell_length_b 8.8963 _cell_length_c 18.0132 _cell_angle_alpha 90 _cell_angle_beta 96.459 _cell_angle_gamma 90 _cell_volume 2000.469 _exptl_crystal_density_diffrn 5.150 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-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 Pb1 0.65998 0.09839 0.54396 1.00000 0.02733 Pb2 0.28510 0.09642 0.21832 1.00000 0.02820 Pb3 0.85984 0.37204 0.49493 1.00000 0.03122 Pb4 0.57981 0.36011 0.37496 1.00000 0.02494 Pb5 0.78717 0.06441 0.35321 1.00000 0.03227 Cu 0.30114 0.28737 0.58767 1.00000 0.02670 S6+1 0.29060 0.28290 0.40072 1.00000 0.02040 S6+2 0.53847 0.24570 0.69203 1.00000 0.02330 S6+3 0.08250 0.33950 0.68340 1.00000 0.02760 S2-4 0.40140 0.28700 0.49234 1.00000 0.02440 S2-5 0.38370 0.29720 0.70413 1.00000 0.02990 S2-6 0.12260 0.29130 0.57811 1.00000 0.03080 O1 0.35030 0.27310 0.33510 1.00000 0.03330 O2 0.22980 0.42380 0.39820 1.00000 0.02610 O3 0.22100 0.15250 0.40770 1.00000 0.03510 O4 0.57600 0.34410 0.63570 1.00000 0.04500 O5 0.54420 0.08740 0.66990 1.00000 0.04400 O6 0.60330 0.26770 0.76320 1.00000 0.05200 O7 -0.02410 0.40310 0.67140 1.00000 0.04600 O8 0.08410 0.19940 0.72500 1.00000 0.05700 O9 0.16020 0.44430 0.71980 1.00000 0.03710 O-h10 0.67270 0.34530 0.49680 1.00000 0.02220 O-h11 0.82430 0.11010 0.48600 1.00000 0.02820 O-h12 0.76830 0.32600 0.37020 1.00000 0.02380 O-h13 0.61980 0.10520 0.39200 1.00000 0.02710 O-h14 0.78390 0.21060 0.63920 1.00000 0.04700 Wat15 -0.00130 0.28950 0.39970 1.00000 0.07400 Wat16 0.45510 0.48400 0.14000 0.67000 0.07100 H1 0.66500 0.43500 0.52700 1.00000 0.03800 H2 0.88300 0.04000 0.50000 1.00000 0.03800 H3 0.80000 0.38300 0.33200 1.00000 0.03800 H4 0.57000 0.03400 0.36500 1.00000 0.03800 H5 0.84400 0.14800 0.66000 1.00000 0.03800 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 Pb1 0.03010 0.02610 0.02650 -0.00422 0.00625 0.00290 Pb2 0.03250 0.02880 0.02270 -0.00231 0.00053 -0.00006 Pb3 0.02610 0.03070 0.03540 -0.00299 -0.00346 -0.00109 Pb4 0.02330 0.02500 0.02600 0.00163 0.00082 0.00113 Pb5 0.04030 0.03200 0.02550 0.00996 0.00810 -0.00092 Cu 0.02600 0.03310 0.02110 0.00080 0.00290 0.00060 S6+1 0.02240 0.02020 0.01780 0.00000 -0.00130 -0.00050 S6+2 0.01940 0.03230 0.01820 0.00000 0.00200 -0.00170 S6+3 0.02780 0.03070 0.02580 0.00520 0.00980 0.00550 S2-4 0.02080 0.03200 0.01960 0.00050 -0.00090 -0.00020 S2-5 0.02080 0.04860 0.02060 0.00180 0.00330 -0.00030 S2-6 0.02420 0.04450 0.02340 0.00340 0.00170 0.00120 O1 0.03000 0.04900 0.02000 -0.00300 0.00100 -0.01300 O2 0.03100 0.02700 0.01900 0.00900 0.00000 -0.00100 O3 0.03200 0.03300 0.03600 -0.00600 -0.01300 0.01200 O4 0.03200 0.05500 0.05500 0.00700 0.02700 0.02000 O5 0.03200 0.03800 0.06200 -0.00200 0.01100 -0.00900 O6 0.02900 0.09900 0.02700 0.00600 -0.00600 -0.02300 O7 0.03400 0.05800 0.04800 0.00600 0.01000 -0.01000 O8 0.10400 0.03800 0.03300 0.00000 0.03000 0.00400 O9 0.04200 0.04700 0.02200 -0.00900 0.00300 0.00300 O-h10 0.02600 0.02500 0.01500 0.00400 0.00100 -0.00100 O-h11 0.03200 0.02900 0.02500 0.01200 0.00700 0.00300 O-h12 0.02600 0.02900 0.01800 -0.00400 0.00700 -0.00500 O-h13 0.03200 0.02400 0.02600 -0.00300 0.00800 -0.00400 O-h14 0.02900 0.05300 0.05700 0.01400 -0.00800 -0.02400 Wat15 0.03000 0.15200 0.04300 0.01700 0.01200 0.02000 Wat16 0.05300 0.04300 0.10900 0.00700 -0.02300 -0.02200