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 : 3T Note: x-coordinate of M3 changed in order to obey symmetry constraints ; _database_code_amcsd 0006482 _chemical_formula_sum '(K.92 Na.03 Rb.04 Ca.01) Fe1.59 Mn.03 Li.37 Al1.71 Si2.97 O10.94 (F1.06 H.94)' _cell_length_a 5.309 _cell_length_b 5.309 _cell_length_c 29.818 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 727.838 _exptl_crystal_density_diffrn 3.143 _symmetry_space_group_name_H-M 'P 31 1 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,y,1/3-z' '-y,x-y,1/3+z' '-y,-x,2/3-z' '-x+y,-x,2/3+z' 'x,x-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy KMi -0.11780 0.11780 0.83330 0.92000 NaMi -0.11780 0.11780 0.83330 0.03000 RbMi -0.11780 0.11780 0.83330 0.04000 CaMi -0.11780 0.11780 0.83330 0.01000 FeM1 0.89760 0.44880 0.00000 0.67000 MnM1 0.89760 0.44880 0.00000 0.01000 LiM1 0.89760 0.44880 0.00000 0.12000 AlM2 0.23560 0.11780 0.00000 0.68000 FeM2 0.23560 0.11780 0.00000 0.25000 MnM2 0.23560 0.11780 0.00000 0.01000 FeM3 0.56120 0.78060 0.00000 0.67000 MnM3 0.56120 0.78060 0.00000 0.01000 LiM3 0.56120 0.78060 0.00000 0.25000 SiT1 0.22120 -0.20930 -0.09130 0.71500 AlT1 0.22120 -0.20930 -0.09130 0.28500 SiT2 0.54960 0.44540 -0.09110 0.77000 AlT2 0.54960 0.44540 -0.09110 0.23000 O1 0.23300 -0.18730 -0.03620 1.00000 O2 0.53720 0.42690 -0.03560 1.00000 O3 0.36640 0.11990 -0.11320 1.00000 O4 -0.11630 0.59630 -0.10950 1.00000 O5 0.40700 -0.36220 -0.10990 1.00000 O-H -0.06830 0.11370 -0.03430 0.47000 F -0.06830 0.11370 -0.03430 0.53000 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 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069 NaMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069 RbMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069 CaMi 0.02838 0.02838 0.03603 0.01456 -0.00069 -0.00069 FeM1 0.01178 0.01178 0.00901 0.00643 0.00208 0.00208 MnM1 0.01178 0.01178 0.00901 0.00643 0.00208 0.00208 LiM1 0.01178 0.01178 0.00901 0.00643 0.00208 0.00208 AlM2 0.01178 0.01178 0.00901 0.01071 -0.00347 -0.00347 FeM2 0.01178 0.01178 0.00901 0.01071 -0.00347 -0.00347 MnM2 0.01178 0.01178 0.00901 0.01071 -0.00347 -0.00347 FeM3 0.01178 0.01178 0.01802 0.00857 -0.00278 -0.00278 MnM3 0.01178 0.01178 0.01802 0.00857 -0.00278 -0.00278 LiM3 0.01178 0.01178 0.01802 0.00857 -0.00278 -0.00278 SiT1 0.01071 0.00964 0.01351 0.00685 0.00000 0.00000 AlT1 0.01071 0.00964 0.01351 0.00685 0.00000 0.00000 SiT2 0.01071 0.00750 0.00901 0.00514 -0.00069 0.00069 AlT2 0.01071 0.00750 0.00901 0.00514 -0.00069 0.00069 O1 0.01821 0.02463 0.02252 0.00118 -0.00069 0.00000 O2 0.02035 0.01499 0.00901 0.00964 0.00069 0.00139 O3 0.02999 0.01499 0.01802 0.00750 -0.00069 0.00069 O4 0.01928 0.02677 0.01802 0.00750 -0.00139 -0.00208 O5 0.02999 0.02999 0.01802 0.02142 0.00278 0.00278 O-H 0.01178 0.01178 0.01351 0.00214 0.00000 -0.00139 F 0.01178 0.01178 0.01351 0.00214 0.00000 -0.00139