data_global _chemical_name_mineral 'Roeblingite' loop_ _publ_author_name 'Moore P B' 'Shen J' _journal_name_full 'American Mineralogist' _journal_volume 69 _journal_year 1984 _journal_page_first 1173 _journal_page_last 1179 _publ_section_title ; Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and comments on the lone pair effect ; _database_code_amcsd 0000963 _chemical_formula_sum 'Pb2 Mn Ca6 Si6 S2 O32 H12' _cell_length_a 13.208 _cell_length_b 8.287 _cell_length_c 13.089 _cell_angle_alpha 90 _cell_angle_beta 106.65 _cell_angle_gamma 90 _cell_volume 1372.585 _exptl_crystal_density_diffrn 3.548 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb 0.10100 0.00000 0.14500 Mn 0.00000 0.50000 0.50000 Ca1 0.05490 0.50000 0.23710 Ca2 0.30420 0.23060 0.33070 Si1 0.26320 0.50000 0.48460 Si2 0.06120 0.17320 0.36900 S 0.26260 0.50000 0.11230 O1 0.22170 0.50000 0.35920 O2 0.32240 0.00000 0.44720 O3 0.15520 0.15800 0.48020 O4 0.11730 0.19380 0.27420 O5 0.48700 0.17680 0.37080 O6 -0.00110 0.00000 0.35710 O7 0.28510 0.50000 0.00880 O8 0.14750 0.50000 0.10180 O9 0.31010 0.35810 0.17280 Wat1 0.27540 0.00000 0.21430 Wat2 0.44600 0.17420 0.09670 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 Pb 0.01340 0.01150 0.01450 0.00000 0.00300 0.00000 Mn 0.01000 0.01000 0.01600 0.00000 0.00300 0.00000 Ca1 0.01200 0.01100 0.01500 0.00000 0.00400 0.00000 Ca2 0.00900 0.00900 0.01500 0.00200 0.00000 0.00200 Si1 0.00800 0.00700 0.01300 0.00000 0.00300 0.00000 Si2 0.00800 0.00500 0.01500 0.00200 0.00400 0.00100 S 0.01500 0.01100 0.01400 0.00000 0.00700 0.00000 O1 0.00900 0.01800 0.01400 0.00000 0.00500 0.00000 O2 0.00600 0.02900 0.02200 0.00000 0.01200 0.00000 O3 0.01200 0.00500 0.01700 -0.00400 0.00300 0.01000 O4 0.01400 0.01700 0.01300 -0.00300 0.00800 -0.00700 O5 0.01200 0.00300 0.02300 -0.00400 0.00300 -0.00400 O6 0.01000 0.00200 0.01300 0.00000 0.01100 0.00000 O7 0.02900 0.02500 0.02000 0.00000 0.01500 0.00000 O8 0.02200 0.03800 0.02600 0.00000 0.00500 0.00000 O9 0.03400 0.01600 0.02500 0.01000 0.01700 0.00800 Wat1 0.00900 0.01700 0.00600 0.00000 0.00400 0.00000 Wat2 0.01900 0.02600 0.03000 0.00200 0.00100 -0.00200