data_global _chemical_name_mineral 'Macphersonite' loop_ _publ_author_name 'Steele I M' 'Pluth J J' 'Livingstone A' _journal_name_full 'Mineralogical Magazine' _journal_volume 62 _journal_year 1998 _journal_page_first 451 _journal_page_last 459 _publ_section_title ; Crystal structure of macphersonite (Pb4SO4(CO3)2(OH)2): comparison with leadhillite Note: space group changed from Pcab to Pbca ; _database_code_amcsd 0014534 _chemical_compound_source 'Leadhills-Wanlockhead orefield, Scotland' _chemical_formula_sum 'Pb4 S (O12 C2) H2' _cell_length_a 9.242 _cell_length_b 23.050 _cell_length_c 10.383 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2211.871 _exptl_crystal_density_diffrn 6.480 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-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_U_iso_or_equiv Pb1 0.06550 0.44671 0.87282 0.01660 Pb2 0.39976 0.54944 0.88805 0.01640 Pb3 0.13688 0.83923 0.91390 0.01990 Pb4 0.53367 0.66070 0.65959 0.02380 S 0.26420 0.75620 0.61770 0.01750 O-H1 0.10000 0.35290 0.91600 0.02400 O2 0.38800 0.56540 0.63610 0.01600 O3 0.11200 0.42190 0.63750 0.01900 O4 0.17600 0.92550 0.73900 0.02300 O-H5 0.43800 0.64530 0.87000 0.02300 O6 0.18000 0.56560 0.74100 0.01800 O7 -0.18700 0.42330 0.97700 0.02200 O8 0.73400 0.69480 0.85100 0.03000 O9 0.41600 0.76480 0.64900 0.03700 O10 0.68200 0.56320 0.97400 0.01700 O11 0.23800 0.76500 0.47800 0.02800 O12 0.17200 0.79490 0.69100 0.04500 C1 0.24800 0.56480 0.63400 0.01100 C2 0.25100 0.92370 0.63300 0.01400 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 0.01110 0.01790 0.02080 0.00060 -0.00020 -0.00020 Pb2 0.01220 0.01820 0.01870 0.00030 -0.00050 0.00090 Pb3 0.01740 0.01800 0.02420 -0.00270 -0.00340 -0.00110 Pb4 0.01880 0.02220 0.03030 -0.00300 0.00240 0.00270 S 0.01100 0.01700 0.02500 -0.00100 -0.00200 -0.00100 O-H1 0.01400 0.01400 0.04400 0.00700 -0.00600 -0.00100 O2 0.00300 0.02600 0.02000 0.00100 0.00100 -0.00200 O3 0.01200 0.03700 0.00600 -0.00300 0.00100 0.00000 O4 0.00900 0.04000 0.02000 0.00300 0.00200 -0.00400 O-H5 0.02000 0.01500 0.03300 0.00200 0.00400 0.00100 O6 0.01100 0.02100 0.02200 0.00300 0.00400 0.00900 O7 0.01000 0.03100 0.02400 0.00300 -0.00500 -0.00100 O8 0.03300 0.02300 0.03600 -0.01000 0.00200 -0.00900 O9 0.01900 0.03300 0.05900 -0.01400 -0.01000 0.01100 O10 0.01400 0.01700 0.02000 0.00100 0.00800 -0.00200 O11 0.03500 0.02000 0.02800 0.00100 -0.00100 0.00100 O12 0.05900 0.05200 0.02300 0.02600 -0.00600 -0.01200 C1 0.01100 0.00100 0.02100 0.00000 0.00200 0.00000 C2 0.00800 0.01400 0.01900 -0.00300 0.00300 0.00600