data_global _chemical_name_mineral 'Wagnerite' loop_ _publ_author_name 'Coda A' 'Giuseppetti G' 'Tadini C' 'Carobbi S G' _journal_name_full 'Atti della Accademia Nazionale dei Lincei' _journal_volume 43 _journal_year 1967 _journal_page_first 212 _journal_page_last 224 _publ_section_title ; The crystal structure of wagnerite ; _database_code_amcsd 0012052 _chemical_compound_source 'Hollgraben near Werfen, Austria' _chemical_formula_sum 'Mg2 P O4 F' _cell_length_a 9.644 _cell_length_b 12.679 _cell_length_c 11.957 _cell_angle_alpha 90 _cell_angle_beta 108.30 _cell_angle_gamma 90 _cell_volume 1388.115 _exptl_crystal_density_diffrn 3.112 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg1 0.55190 0.07080 0.91310 0.00899 Mg2 0.46610 0.06970 0.60030 0.00925 Mg3 0.04580 0.18200 0.91950 0.00595 Mg4 0.96480 0.17820 0.60710 0.00545 Mg5 0.19070 0.01930 0.19000 0.00443 Mg6 0.78960 0.00400 0.30710 0.00355 Mg7 0.30660 0.23160 0.31340 0.00684 Mg8 0.70690 0.24570 0.19470 0.00456 P1 0.11650 0.07640 0.42570 0.00456 P2 0.87870 0.07160 0.07600 0.00431 P3 0.38360 0.17530 0.07520 0.00443 P4 0.62000 0.17810 0.42350 0.00456 O1 0.17660 0.11140 0.32580 0.00823 O2 0.79810 0.09430 0.16460 0.00798 O3 0.31600 0.14300 0.17080 0.01140 O4 0.69210 0.15010 0.32960 0.01229 O5 0.24360 0.04690 0.53550 0.00861 O6 0.76740 0.05390 0.95290 0.00937 O7 0.26350 0.20300 0.96010 0.00861 O8 0.73870 0.20320 0.53980 0.00849 O9 0.98580 0.01800 0.62080 0.01165 O10 0.02270 0.02720 0.88440 0.00836 O11 0.48430 0.22910 0.61800 0.00963 O12 0.51900 0.22520 0.88170 0.01039 O13 0.47310 0.08360 0.05110 0.01241 O14 0.51900 0.08770 0.43930 0.01279 O15 0.02650 0.16590 0.45610 0.00823 O16 0.98310 0.16110 0.06880 0.01077 F1 0.41710 0.04750 0.75480 0.01469 F2 0.67060 0.08280 0.71460 0.01482 F3 0.17240 0.16250 0.72000 0.01545 F4 0.91390 0.20440 0.75980 0.01494