data_global _chemical_name_mineral 'Lanmuchangite' loop_ _publ_author_name 'Nyburg S C' 'Steed J' 'Aleksovska S' 'Petrusevski V M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 56 _journal_year 2000 _journal_page_first 204 _journal_page_last 209 _publ_section_title ; Structure of the alums. I. On the sulfate group disorder in the alpha-alums Sample: T = 173 K ; _database_code_amcsd 0009916 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Tl Al S2 O20 H24' _cell_length_a 12.2070 _cell_length_b 12.2070 _cell_length_c 12.2070 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1818.975 _exptl_crystal_density_diffrn 2.336 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-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 Tl 0.50000 0.50000 0.50000 1.00000 0.03140 Al 0.00000 0.00000 0.00000 1.00000 0.01010 S 0.31104 0.31104 0.31104 1.00000 0.01350 O3 0.24200 0.24200 0.24200 0.94000 0.03280 O3A 0.37700 0.37700 0.37700 0.06000 0.05000 O4 0.26660 0.42301 0.31399 0.94000 0.02610 O4A 0.28200 0.20100 0.36800 0.06000 0.01000 O1 0.15260 0.01481 -0.01460 1.00000 0.01590 O2 0.04690 0.13812 0.29852 1.00000 0.02200 H11 0.17400 0.03400 -0.06800 1.00000 0.03300 H12 0.19400 0.02400 0.04200 1.00000 0.03700 H21 0.11500 0.15900 0.29600 1.00000 0.04500 H22 0.00500 0.18300 0.29300 1.00000 0.04100 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 Tl 0.03140 0.03140 0.03140 0.00870 0.00870 0.00870 Al 0.01010 0.01010 0.01010 -0.00010 -0.00010 -0.00010 S 0.01350 0.01350 0.01350 0.00250 0.00250 0.00250 O3 0.03280 0.03280 0.03280 -0.00610 -0.00610 -0.00610 O3A 0.05000 0.05000 0.05000 -0.03000 -0.03000 -0.03000 O4 0.03720 0.01980 0.02130 0.01640 0.01120 0.00570 O4A 0.01900 0.00000 0.01000 0.00800 0.01000 0.01600 O1 0.01210 0.02130 0.01420 -0.00270 0.00090 0.00180 O2 0.02350 0.02010 0.02250 0.00330 -0.00390 -0.00120