data_global _chemical_name_mineral 'Protolithionite' loop_ _publ_author_name 'Weiss Z' 'Rieder M' 'Smrcok L' 'Petricek V' 'Bailey S W' _journal_name_full 'European Journal of Mineralogy' _journal_volume 5 _journal_year 1993 _journal_page_first 493 _journal_page_last 502 _publ_section_title ; Refinement of the crystal structures of two "protolithionites" Sample : 1M ; _database_code_amcsd 0006481 _chemical_formula_sum 'K.92 Na.09 Ca.01 Rb.01 Al1.49 Mg.03 Fe2.02 Mn.07 Li.33 Si2.98 O10.98 (F.99 Cl.03 H.98)' _cell_length_a 5.3655 _cell_length_b 9.293 _cell_length_c 10.198 _cell_angle_alpha 90 _cell_angle_beta 100.47 _cell_angle_gamma 90 _cell_volume 500.022 _exptl_crystal_density_diffrn 3.184 _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 _atom_site_occupancy KMi 0.00000 0.50000 0.00000 0.92000 NaMi 0.00000 0.50000 0.00000 0.09000 CaMi 0.00000 0.50000 0.00000 0.01000 RbMi 0.00000 0.50000 0.00000 0.01000 AlM1 0.00000 0.00000 0.50000 0.11000 MgM1 0.00000 0.00000 0.50000 0.01000 FeM1 0.00000 0.00000 0.50000 0.72000 MnM1 0.00000 0.00000 0.50000 0.03000 LiM1 0.00000 0.00000 0.50000 0.11000 AlM2 0.00000 0.33070 0.50000 0.18000 MgM2 0.00000 0.33070 0.50000 0.01000 FeM2 0.00000 0.33070 0.50000 0.65000 MnM2 0.00000 0.33070 0.50000 0.02000 LiM2 0.00000 0.33070 0.50000 0.11000 SiT 0.07550 0.16660 0.22530 0.74500 AlT 0.07550 0.16660 0.22530 0.25500 O1 0.04870 0.00000 0.16760 1.00000 O2 0.30850 0.24660 0.16710 1.00000 O3 0.13210 0.16680 0.39050 1.00000 O-H 0.12450 0.50000 0.39290 0.49000 F 0.12450 0.50000 0.39290 0.49500 Cl 0.12450 0.50000 0.39290 0.01500 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 KMi 0.03117 0.03281 0.04076 0.00000 0.00563 0.00000 NaMi 0.03117 0.03281 0.04076 0.00000 0.00563 0.00000 CaMi 0.03117 0.03281 0.04076 0.00000 0.00563 0.00000 RbMi 0.03117 0.03281 0.04076 0.00000 0.00563 0.00000 AlM1 0.00973 0.01094 0.01528 0.00000 0.00295 0.00000 MgM1 0.00973 0.01094 0.01528 0.00000 0.00295 0.00000 FeM1 0.00973 0.01094 0.01528 0.00000 0.00295 0.00000 MnM1 0.00973 0.01094 0.01528 0.00000 0.00295 0.00000 LiM1 0.00973 0.01094 0.01528 0.00000 0.00295 0.00000 AlM2 0.00846 0.01138 0.01477 0.00000 0.00161 0.00000 MgM2 0.00846 0.01138 0.01477 0.00000 0.00161 0.00000 FeM2 0.00846 0.01138 0.01477 0.00000 0.00161 0.00000 MnM2 0.00846 0.01138 0.01477 0.00000 0.00161 0.00000 LiM2 0.00846 0.01138 0.01477 0.00000 0.00161 0.00000 SiT 0.00874 0.01094 0.01376 0.00000 0.00214 0.00000 AlT 0.00874 0.01094 0.01376 0.00000 0.00214 0.00000 O1 0.03244 0.01838 0.02191 0.00000 0.00188 0.00000 O2 0.02285 0.02975 0.02038 -0.00646 0.00322 -0.00047 O3 0.01932 0.01881 0.01579 0.00050 0.00348 0.00000 O-H 0.01312 0.02581 0.01936 0.00000 0.00295 0.00000 F 0.01312 0.02581 0.01936 0.00000 0.00295 0.00000 Cl 0.01312 0.02581 0.01936 0.00000 0.00295 0.00000