data_global _amcsd_formula_title 'Na1.265Mn3.475(PO4)3' loop_ _publ_author_name 'Yakubovich O V' 'Massa W' 'Gavrilenko P G' 'Dimitrova O V' _journal_name_full 'European Journal of Mineralogy' _journal_volume 17 _journal_year 2005 _journal_page_first 741 _journal_page_last 747 _publ_section_title ; The crystal structure of a new synthetic member in the wyllieite group: Na1.265Mn2+2.690Mn3+0.785(PO4)3 Note: Uiso's for Mn2 and Mn3 corrected by authors ; _database_code_amcsd 0007131 _chemical_formula_sum 'Na2.119 Mn6.95 P6 O24' _cell_length_a 6.5291 _cell_length_b 12.653 _cell_length_c 10.952 _cell_angle_alpha 90 _cell_angle_beta 97.18 _cell_angle_gamma 90 _cell_volume 897.679 _exptl_crystal_density_diffrn 3.701 _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_occupancy _atom_site_U_iso_or_equiv Na1X2 0.24680 0.01820 0.50070 0.85400 0.03220 Na2X1a 0.50000 0.50000 0.50000 0.41100 0.03440 Mn1M1 0.76656 0.26564 0.49928 1.00000 0.00950 Mn2M2a 0.08817 0.14513 0.72576 1.00000 0.00700 Mn3M2b 0.42027 0.16786 0.28292 1.00000 0.00760 Mn4X1b 0.02660 0.50280 0.51300 0.47500 0.01360 P1 0.61950 0.40115 0.23241 1.00000 0.00740 P2 0.09150 0.88358 0.73581 1.00000 0.00610 P3 0.26550 0.28952 0.50696 1.00000 0.00520 O1 0.42210 0.33450 0.23120 1.00000 0.01660 O2 0.05080 0.98850 0.67000 1.00000 0.01310 O3 0.15570 0.60130 0.37540 1.00000 0.00930 O4 0.16330 0.37430 0.41980 1.00000 0.01240 O5 0.43850 0.00950 0.32550 1.00000 0.01820 O6 0.38620 0.35520 0.61080 1.00000 0.01590 O7 0.26060 0.82510 0.67570 1.00000 0.01230 O8 0.10360 0.18620 0.28160 1.00000 0.01110 O9 0.43410 0.22390 0.45290 1.00000 0.00970 O10 0.09880 0.21610 0.54430 1.00000 0.00780 O11 0.76450 0.34660 0.15080 1.00000 0.01200 O12 0.72660 0.41020 0.36600 1.00000 0.01430 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 Na1X2 0.03980 0.04250 0.01620 -0.00050 0.01080 -0.00290 Na2X1a 0.05100 0.01500 0.04420 -0.00510 0.03540 -0.00150 Mn1M1 0.00860 0.01210 0.00710 0.00100 -0.00180 -0.00090 Mn2M2a 0.00550 0.01150 0.00390 -0.00070 0.00040 -0.00120 Mn3M2b 0.00770 0.00860 0.00630 -0.00080 -0.00070 0.00020 Mn4X1b 0.02900 0.00570 0.00830 -0.00330 0.01040 -0.00330 P1 0.00390 0.01310 0.00530 0.00130 0.00090 -0.00120 P2 0.00790 0.00620 0.00470 -0.00020 0.00260 -0.00030 P3 0.00460 0.00700 0.00440 0.00010 0.00150 0.00030 O1 0.00480 0.03470 0.01070 -0.00140 0.00200 -0.00090 O2 0.01610 0.01050 0.01250 0.00150 0.00110 0.00020 O3 0.01160 0.01080 0.00550 0.00040 0.00030 0.00080 O4 0.01560 0.01260 0.00920 0.00660 0.00150 0.00100 O5 0.01810 0.02480 0.01190 -0.01300 0.00190 -0.00400 O6 0.02000 0.01590 0.01090 -0.00980 -0.00130 0.00080 O7 0.01640 0.01180 0.01030 -0.00030 0.00750 -0.00230 O8 0.01220 0.01390 0.00700 -0.00540 0.00040 -0.00110 O9 0.00590 0.01640 0.00740 0.00300 0.00260 0.00170 O10 0.00550 0.01260 0.00540 -0.00280 0.00170 0.00030 O11 0.00740 0.01690 0.01280 -0.00100 0.00540 -0.00440 O12 0.01640 0.01590 0.00940 0.00170 -0.00290 -0.00020