data_global _chemical_name_mineral 'Wagnerite' loop_ _publ_author_name 'Amisano Canesi A' 'Chiari G' _journal_name_full 'European Crystallographic Meeting' _journal_volume 14 _journal_year 1992 _journal_page_first 189 _journal_page_last 189 _publ_section_title ; Refinement of very-high-pressure wagnerite, Mg2(PO4)F ; _database_code_amcsd 0012516 _chemical_formula_sum 'Mg2 P O4 F' _cell_length_a 9.650 _cell_length_b 12.731 _cell_length_c 11.961 _cell_angle_alpha 90 _cell_angle_beta 108.22 _cell_angle_gamma 90 _cell_volume 1395.784 _exptl_crystal_density_diffrn 3.095 _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 Mg1 0.55140 0.07100 0.91370 Mg2 0.46650 0.06940 0.59980 Mg3 0.04520 0.18160 0.92000 Mg4 0.96590 0.17730 0.60780 Mg5 0.19110 0.01900 0.19020 Mg6 0.78870 0.00280 0.30680 Mg7 0.30590 0.23130 0.31360 Mg8 0.70710 0.24650 0.19410 P1 0.11560 0.07840 0.42560 P2 0.87970 0.07330 0.07600 P3 0.38220 0.17730 0.07490 P4 0.62080 0.17980 0.42340 O1 0.17480 0.11190 0.32600 O2 0.79720 0.09350 0.16370 O3 0.31500 0.14320 0.17110 O4 0.69250 0.15120 0.32940 O5 0.24270 0.04900 0.53480 O6 0.76840 0.05550 0.95100 O7 0.26170 0.20510 0.95970 O8 0.73970 0.20580 0.53980 O9 0.98380 0.01610 0.62110 O10 0.02490 0.02500 0.88360 O11 0.48610 0.22930 0.61770 O12 0.51730 0.22430 0.88110 O13 0.47060 0.08250 0.04970 O14 0.52040 0.08750 0.43960 O15 0.02560 0.16410 0.45690 O16 0.98400 0.16100 0.06920 F1 0.41980 0.04500 0.75450 F2 0.67470 0.08370 0.71360 F3 0.17550 0.16120 0.71480 F4 0.91720 0.20810 0.75940 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 Mg1 0.00510 0.00690 0.00670 0.00090 0.00000 0.00010 Mg2 0.00780 0.00700 0.00640 -0.00100 0.00280 0.00010 Mg3 0.00520 0.00750 0.00700 -0.00030 0.00130 -0.00030 Mg4 0.00520 0.00730 0.00650 0.00040 0.00160 -0.00010 Mg5 0.00540 0.00900 0.00530 -0.00210 0.00130 -0.00110 Mg6 0.00500 0.00640 0.00520 -0.00180 0.00170 0.00130 Mg7 0.00630 0.00850 0.00790 0.00010 0.00190 -0.00020 Mg8 0.00630 0.01720 0.00730 -0.00070 0.00230 0.00030 P1 0.00420 0.00280 0.00340 -0.00070 0.00070 -0.00030 P2 0.00370 0.00600 0.00410 0.00150 0.00150 -0.00060 P3 0.00400 0.00580 0.00470 0.00090 0.00150 -0.00010 P4 0.00310 0.00510 0.00440 -0.00140 0.00070 0.00060 O1 0.01100 0.01200 0.00800 -0.00100 0.00300 -0.00100 O2 0.01100 0.00900 0.01000 -0.00100 0.00400 0.00100 O3 0.00600 0.00700 0.00500 -0.00400 0.00300 -0.00100 O4 0.00600 0.00500 0.00600 0.00200 0.00300 0.00000 O5 0.00800 0.01600 0.00600 -0.00100 0.00200 0.00100 O6 0.00700 0.01000 0.00600 -0.00300 0.00100 0.00200 O7 0.00400 0.00600 0.00700 -0.00040 0.00100 0.00300 O8 0.00300 0.00500 0.00300 0.00200 -0.00200 0.00100 O9 0.00700 0.00300 0.00500 -0.00100 0.00100 -0.00100 O10 0.00400 0.00700 0.00600 -0.00200 0.00200 0.00100 O11 0.00700 0.01100 0.00900 0.00300 0.00200 0.00000 O12 0.00600 0.00800 0.00900 -0.00200 0.00200 0.00200 O13 0.00800 0.00400 0.00900 0.00200 0.00500 0.00000 O14 0.00700 0.00600 0.00700 -0.00400 0.00300 -0.00400 O15 0.00900 0.01200 0.00700 -0.00100 0.00300 0.00100 O16 0.00700 0.00900 0.00700 0.00200 0.00200 0.00300 F1 0.01400 0.01700 0.00900 -0.00400 0.00100 -0.00200 F2 0.01400 0.01500 0.01500 0.00100 0.00000 0.00400 F3 0.01300 0.01200 0.01500 -0.00100 0.00000 -0.00100 F4 0.01600 0.02100 0.01100 0.00500 0.00500 0.00000