data_global _chemical_name_mineral 'Alluaudite' loop_ _publ_author_name 'Moore P B' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 1955 _journal_page_last 1975 _publ_section_title ; Crystal chemistry of the alluaudite structure type: Contribution to the paragenesis of pegmatite phosphate giant crystals ; _database_code_amcsd 266 _chemical_formula_sum 'Na.625 Mn1.125 Ca.125 Mg.049 Li.025 Fe1.976 P3 O12' _cell_length_a 12.004 _cell_length_b 12.533 _cell_length_c 6.404 _cell_angle_alpha 90.0 _cell_angle_beta 114.4 _cell_angle_gamma 90.0 _cell_volume 877.405 _exptl_crystal_density_diffrn 3.617 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 _atom_site_U_iso_or_equiv Na1x 0.5 0.0 0.0 0.625 0.02014 Mn1x 0.5 0.0 0.0 0.175 0.02014 Ca1x 0.5 0.0 0.0 0.125 0.02014 Mn1m 0.0 0.2599 0.25 0.95 0.0076 Mg1m 0.0 0.2599 0.25 0.025 0.0076 Li1m 0.0 0.2599 0.25 0.025 0.0076 Fe2m 0.2812 0.6525 0.3713 0.988 0.00633 Mg2m 0.2812 0.6525 0.3713 0.012 0.00633 P1 0.0 -0.2855 0.25 1.0 0.00747 P2 0.2424 -0.1089 0.1325 1.0 0.00874 O1 0.4533 0.7152 0.5342 1.0 0.0095 O2 0.0988 0.6375 0.2401 1.0 0.01545 O3 0.3272 0.6633 0.102 1.0 0.01292 O4 0.1213 0.3974 0.3119 1.0 0.01786 O5 0.2251 0.822 0.3172 1.0 0.01165 O6 0.3102 0.5021 0.3735 1.0 0.01697