data_global _chemical_name_mineral 'Wohlerite' loop_ _publ_author_name 'Biagioni C' 'Merlino S' 'Parodi G C' 'Perchiazzi N' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 593 _journal_page_last 609 _publ_section_title ; Crystal chemistry of minerals of the wohlerite group from the Los Archipelago, Guinea ; _database_code_amcsd 0019479 _chemical_compound_source 'the nepheline syenites of the Los Archipelago, Guinea' _chemical_formula_sum 'Ca3.841 (Nb.461 Ti.539) (Zr.884 Mn.116) Fe.402 Na1.733 Si4 O15.5 F2.5' _cell_length_a 10.80498 _cell_length_b 10.25458 _cell_length_c 7.28606 _cell_angle_alpha 90 _cell_angle_beta 109.1168 _cell_angle_gamma 90 _cell_volume 762.779 _exptl_crystal_density_diffrn 3.395 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-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 Ca1 0.34587 0.29856 0.55109 0.99100 0.01293 Nb 0.12664 0.05439 0.18665 0.46100 0.01356 Ti 0.12664 0.05439 0.18665 0.53900 0.01356 Zr 0.34331 0.28845 0.05357 0.88400 0.00842 Mn 0.34331 0.28845 0.05357 0.11600 0.00842 Ca2 0.14530 0.68454 0.19921 0.62900 0.01093 Fe2 0.14530 0.68454 0.19921 0.37100 0.01093 Ca3 0.36868 0.91202 0.05497 0.98500 0.01136 Ca4 0.15256 0.68285 0.69964 0.96900 0.01144 Fe4 0.15256 0.68285 0.69964 0.03100 0.01144 Na1 0.12071 0.06860 0.68802 0.82200 0.01850 Ca1B 0.12071 0.06860 0.68802 0.17800 0.01850 Na2 0.36610 0.91639 0.55095 0.91100 0.01610 Ca2B 0.36610 0.91639 0.55095 0.08900 0.01610 Si1 0.08083 0.37295 0.19737 1.00000 0.00813 Si2 0.07316 0.36510 0.63719 1.00000 0.00815 Si3 0.43726 0.61300 0.56187 1.00000 0.00839 Si4 0.43164 0.61251 0.12396 1.00000 0.00783 O1 0.00622 0.23828 0.11610 1.00000 0.01410 O2 -0.01991 0.24162 0.61980 1.00000 0.01310 O3 0.00954 0.50333 0.09210 1.00000 0.01770 O4 0.01860 0.50030 0.69180 1.00000 0.01860 O5 0.23359 0.37046 0.20740 1.00000 0.01570 O6 0.22203 0.33521 0.77630 1.00000 0.01700 O7 0.48720 0.47122 0.64910 1.00000 0.01460 O8 0.45854 0.46462 0.07360 1.00000 0.01460 O9 0.47547 0.23540 0.31900 1.00000 0.01340 O10 0.46701 0.21858 0.91250 1.00000 0.01650 O11 0.28510 0.64045 0.51270 1.00000 0.01990 O12 0.28695 0.66807 0.02470 1.00000 0.01630 O13 0.24870 0.11496 0.03760 0.50000 0.02360 F13 0.24870 0.11496 0.03760 0.50000 0.02360 O14 0.22732 0.11474 0.44650 0.50000 0.02140 F14 0.22732 0.11474 0.44650 0.50000 0.02140 F15 0.23863 0.88857 0.74341 1.00000 0.01410 O16 0.21728 0.89070 0.22550 0.50000 0.01770 F16 0.21728 0.89070 0.22550 0.50000 0.01770 O17 0.08994 0.38911 0.42460 1.00000 0.02560 O18 0.52382 0.12368 0.63910 1.00000 0.01750 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 Ca1 0.01270 0.01290 0.01300 -0.00341 0.00387 -0.00152 Nb 0.01936 0.01017 0.01389 -0.00359 0.00918 -0.00142 Ti 0.01936 0.01017 0.01389 -0.00359 0.00918 -0.00142 Zr 0.00740 0.01101 0.00665 0.00177 0.00204 0.00046 Mn 0.00740 0.01101 0.00665 0.00177 0.00204 0.00046 Ca2 0.01065 0.01309 0.00965 -0.00213 0.00411 -0.00085 Fe2 0.01065 0.01309 0.00965 -0.00213 0.00411 -0.00085 Ca3 0.01060 0.01340 0.00950 -0.00036 0.00263 -0.00066 Ca4 0.01140 0.01180 0.01091 -0.00142 0.00326 -0.00037 Fe4 0.01140 0.01180 0.01091 -0.00142 0.00326 -0.00037 Na1 0.01770 0.01460 0.02390 0.00560 0.00800 0.00480 Ca1B 0.01770 0.01460 0.02390 0.00560 0.00800 0.00480 Na2 0.01530 0.01860 0.01580 0.00230 0.00680 0.00100 Ca2B 0.01530 0.01860 0.01580 0.00230 0.00680 0.00100 Si1 0.00860 0.00750 0.00810 0.00118 0.00249 0.00080 Si2 0.00820 0.00810 0.00790 0.00031 0.00217 -0.00010 Si3 0.00850 0.00900 0.00740 0.00020 0.00224 -0.00014 Si4 0.00860 0.00760 0.00730 0.00013 0.00262 0.00025 O1 0.01440 0.01110 0.01520 -0.00410 0.00280 -0.00180 O2 0.01270 0.01160 0.01510 -0.00220 0.00440 -0.00090 O3 0.01880 0.01140 0.02040 0.00640 0.00300 0.00410 O4 0.01530 0.01040 0.03220 -0.00090 0.01070 -0.00510 O5 0.01040 0.01800 0.02020 0.00040 0.00720 -0.00130 O6 0.00970 0.02320 0.01490 0.00200 -0.00010 0.00450 O7 0.01580 0.00860 0.01430 -0.00170 -0.00210 0.00280 O8 0.01600 0.00930 0.02220 -0.00140 0.01130 -0.00240 O9 0.01460 0.01100 0.01210 0.00060 0.00090 0.00350 O10 0.01860 0.01580 0.01790 0.00490 0.00970 -0.00240 O11 0.00930 0.03000 0.02020 0.00350 0.00450 -0.00170 O12 0.01070 0.01720 0.01790 0.00230 0.00050 0.00110 O13 0.02440 0.01480 0.02590 -0.00310 0.00070 0.00170 F13 0.02440 0.01480 0.02590 -0.00310 0.00070 0.00170 O14 0.01980 0.01470 0.03200 -0.00560 0.01190 -0.00620 F14 0.01980 0.01470 0.03200 -0.00560 0.01190 -0.00620 F15 0.01490 0.01210 0.01360 0.00030 0.00210 0.00110 O16 0.02570 0.01160 0.01840 -0.00470 0.01060 -0.00120 F16 0.02570 0.01160 0.01840 -0.00470 0.01060 -0.00120 O17 0.03950 0.02940 0.00990 -0.00900 0.01100 -0.00150 O18 0.01960 0.02470 0.00860 0.00360 0.00510 0.00150