data_global _chemical_name_mineral 'Leadhillite' loop_ _publ_author_name 'Bindi L' 'Menchetti S' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1641 _journal_page_last 1647 _publ_section_title ; Structural changes accompanying the phase transformation between leadhillite and susannite: a structural study by means of in situ high-temperature single- crystal X-ray diffraction Sample: Chah Mileh Mine, Anarak District, Esfahan Province, Iran Sample: T = 25 C ; _database_code_amcsd 0003938 _chemical_formula_sum 'Pb4 S C2 O12 H2' _cell_length_a 9.104 _cell_length_b 20.792 _cell_length_c 11.577 _cell_angle_alpha 90 _cell_angle_beta 90.50 _cell_angle_gamma 90 _cell_volume 2191.331 _exptl_crystal_density_diffrn 6.541 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-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 Pb1a 0.41786 0.17889 0.10828 0.02532 Pb1b 0.42953 0.43245 0.10341 0.02627 Pb1c 0.41429 0.69339 0.09389 0.02514 Pb1d 0.40651 0.93851 0.10321 0.02416 Pb2a 0.62598 0.04793 0.32112 0.02337 Pb2b 0.55846 0.28260 0.33797 0.02450 Pb2c 0.53538 0.57362 0.31877 0.02629 Pb2d 0.60782 0.83185 0.31875 0.02696 SA 0.22970 0.07370 0.48790 0.04300 SB 0.23850 0.31750 0.51320 0.04580 CA 0.25500 0.05770 0.15830 0.01900 CB 0.25740 0.31270 0.14610 0.02200 CC 0.25130 0.56320 0.12350 0.02000 CD 0.24900 0.80980 0.15650 0.01800 O1a 0.07330 0.08680 0.46620 0.05600 O1b 0.10040 0.28110 0.54160 0.05600 O2a 0.30010 0.13780 0.47540 0.04700 O2b 0.20840 0.38660 0.51090 0.04900 O3a 0.28440 0.02480 0.41100 0.05500 O3b 0.29150 0.29270 0.39890 0.04900 O4a 0.24130 0.05500 0.61430 0.05000 O4b 0.34510 0.30450 0.60650 0.05000 O5a 0.18510 0.00490 0.15070 0.05300 O5b 0.18350 0.25830 0.15240 0.06000 O5c 0.18320 0.50830 0.13040 0.04600 O5d 0.17250 0.75810 0.13840 0.05500 O6a 0.39470 0.05640 0.15050 0.05900 O6b 0.40090 0.31030 0.14740 0.06100 O6c 0.39450 0.56210 0.12420 0.05200 O6d 0.38610 0.80610 0.14980 0.05900 O7a 0.18260 0.11370 0.16360 0.05600 O7b 0.18390 0.36640 0.13230 0.05600 O7c 0.17280 0.61600 0.11870 0.04900 O7d 0.18130 0.86720 0.15120 0.05100 O-Ha 0.46630 0.18400 0.29360 0.05400 O-Hb 0.38580 0.44810 0.28770 0.05200 O-Hc 0.38650 0.67140 0.28370 0.04700 O-Hd 0.46920 0.93540 0.29050 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 Pb1a 0.02530 0.02520 0.02550 0.00020 0.00030 -0.00010 Pb1b 0.02620 0.02620 0.02640 -0.00040 0.00030 -0.00010 Pb1c 0.02530 0.02500 0.02510 -0.00010 0.00010 0.00020 Pb1d 0.02420 0.02430 0.02400 -0.00020 0.00040 0.00020 Pb2a 0.02330 0.02360 0.02320 0.00020 0.00010 0.00010 Pb2b 0.02460 0.02450 0.02450 0.00010 0.00010 0.00010 Pb2c 0.02600 0.02620 0.02670 0.00020 0.00030 -0.00010 Pb2d 0.02710 0.02690 0.02680 -0.00020 0.00020 0.00020 SA 0.04400 0.04100 0.04400 0.00200 0.00100 0.00100 SB 0.04500 0.04600 0.04600 -0.00200 0.00200 0.00400 CA 0.01400 0.02200 0.02000 0.00400 -0.00200 0.00100 CB 0.01800 0.02100 0.02700 -0.00100 -0.00200 -0.00100 CC 0.02000 0.01300 0.02900 0.00100 -0.00100 0.00100 CD 0.01600 0.02300 0.01400 0.00100 -0.00300 0.00200 O1a 0.05900 0.05600 0.05200 -0.00700 0.00200 0.00300 O1b 0.05700 0.06100 0.05100 0.00800 0.00200 0.00100 O2a 0.04500 0.04500 0.05100 0.00600 0.00200 -0.00200 O2b 0.05100 0.04100 0.05600 -0.00300 0.00100 0.00600 O3a 0.05200 0.05400 0.06000 -0.00600 -0.00100 -0.00100 O3b 0.04700 0.05000 0.05100 0.00700 -0.00200 0.00500 O4a 0.05000 0.05200 0.04700 0.00300 0.00100 0.00100 O4b 0.04600 0.05500 0.05000 -0.00700 -0.00400 -0.00500 O5a 0.05900 0.04300 0.05600 -0.00100 -0.00100 0.00700 O5b 0.06000 0.06600 0.05300 0.00500 -0.00100 0.00200 O5c 0.04700 0.04800 0.04300 0.00500 0.00800 0.00100 O5d 0.06000 0.05400 0.05300 0.00200 -0.00100 0.00300 O6a 0.05900 0.05200 0.06500 -0.00900 -0.01700 0.00600 O6b 0.05900 0.05400 0.06900 -0.00900 -0.01300 0.00200 O6c 0.05900 0.04500 0.05300 0.00100 -0.02300 0.00600 O6d 0.04700 0.05200 0.07900 -0.00100 -0.02100 0.00100 O7a 0.05600 0.05700 0.05400 0.00600 -0.00600 0.00100 O7b 0.06000 0.05600 0.05100 -0.00300 0.00300 -0.00100 O7c 0.05300 0.04600 0.04900 -0.01200 -0.00100 -0.00100 O7d 0.05900 0.05400 0.03800 -0.00100 -0.00500 -0.00400 O-Ha 0.04300 0.06300 0.05700 0.00300 -0.00500 0.00400 O-Hb 0.06300 0.04200 0.05000 -0.00100 0.00300 -0.00200 O-Hc 0.05300 0.04500 0.04200 -0.00300 0.00100 0.00300 O-Hd 0.03200 0.05200 0.06000 0.00200 0.00300 -0.00100