data_global _chemical_name_mineral 'Wiluite' loop_ _publ_author_name 'Bellatreccia F' 'Camara F' 'Ottolini L' 'Della Ventura G' 'Cibin G' 'Mottana A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 1457 _journal_page_last 1468 _publ_section_title ; Wiluite from Ariccia, Latium, Italy: Occurrence and crystal structure ; _database_code_amcsd 0006057 _chemical_compound_source 'Ariccia, Latium, Italy' _chemical_formula_sum 'Ca18.659 Mg3.9 Sr.02 La.05 Ce.04 Nd.01 Fe1.91 Ti.27 Mn.11 Al6.98 B2.86 Be.02 H.79 Si18 O78.83 F1.21' _cell_length_a 15.716 _cell_length_b 15.716 _cell_length_c 11.704 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2890.802 _exptl_crystal_density_diffrn 3.440 _symmetry_space_group_name_H-M 'P 4/n n c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,x,1/2-z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '1/2+y,1/2+x,1/2+z' '1/2-y,1/2-x,1/2-z' '-y,1/2+x,-z' 'y,1/2-x,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 CaX1 0.75000 0.25000 0.25000 1.00000 0.00920 CaX2 -0.19038 0.04495 0.37987 0.97875 0.01010 MgX2 -0.19038 0.04495 0.37987 0.01875 0.01010 SrX2 -0.19038 0.04495 0.37987 0.00250 0.01010 CaX3 -0.10090 -0.17893 0.89483 0.97861 0.01750 LaX3 -0.10090 -0.17893 0.89483 0.00625 0.01750 CeX3 -0.10090 -0.17893 0.89483 0.00500 0.01750 NdX3 -0.10090 -0.17893 0.89483 0.00125 0.01750 CaX4 0.75000 0.75000 0.14318 0.50000 0.01050 Fe3+Y1 0.75000 0.75000 0.05586 0.18000 0.01880 TiY1 0.75000 0.75000 0.05586 0.13500 0.01880 MgY1 0.75000 0.75000 0.05586 0.13000 0.01880 MnY1 0.75000 0.75000 0.05586 0.05500 0.01880 AlY2 0.00000 0.00000 0.00000 0.91750 0.00910 Fe3+Y2 0.00000 0.00000 0.00000 0.04750 0.00910 MgY2 0.00000 0.00000 0.00000 0.03500 0.00910 MgY3 -0.11165 0.12018 0.12789 0.41875 0.00940 AlY3 -0.11165 0.12018 0.12789 0.41125 0.00940 Fe3+Y3 -0.11165 0.12018 0.12789 0.17000 0.00940 BT1 0.05304 0.05304 0.25000 0.54500 0.01830 AlT1 0.05304 0.05304 0.25000 0.00500 0.01830 BeT1 0.05304 0.05304 0.25000 0.00500 0.01830 HT1 0.05304 0.05304 0.25000 0.11750 0.01830 BT2 0.25000 0.25000 0.25000 0.68000 0.01000 HT2 0.25000 0.25000 0.20700 0.16000 0.02000 SiZ1 0.75000 0.25000 0.00000 1.00000 0.00690 SiZ2 -0.17859 0.04304 0.87208 1.00000 0.00990 SiZ3 -0.08389 -0.15020 0.36491 1.00000 0.00790 O1 -0.21994 0.17280 0.08462 1.00000 0.01070 O2 -0.12070 0.16054 0.28284 1.00000 0.01270 O3 -0.04282 0.22472 0.07802 1.00000 0.01330 O4 -0.06177 0.10461 0.47133 1.00000 0.01030 O5 -0.17148 0.01169 0.17953 1.00000 0.01170 O6 -0.12105 -0.27629 0.05351 1.00000 0.01480 O7A 0.05565 0.17600 0.32010 0.50000 0.01020 O7B 0.04450 0.14660 0.30690 0.50000 0.01720 O8 -0.06037 -0.09201 0.06654 1.00000 0.00990 O9 -0.14607 -0.14607 0.25000 1.00000 0.01240 O10 0.75000 0.75000 0.87000 0.66000 0.03050 O11A -0.00300 0.06280 0.13510 0.48438 0.00790 O11B -0.00130 0.05360 0.15430 0.36438 0.01090 F11B -0.00130 0.05360 0.15430 0.15124 0.01090 O12 0.17720 0.27330 0.20440 0.34000 0.02630 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 CaX1 0.01370 0.00800 0.00580 0.00000 0.00000 0.00000 CaX2 0.00960 0.01190 0.00870 0.00160 -0.00110 0.00010 MgX2 0.00960 0.01190 0.00870 0.00160 -0.00110 0.00010 SrX2 0.00960 0.01190 0.00870 0.00160 -0.00110 0.00010 CaX3 0.01310 0.01600 0.02340 0.00040 -0.00440 -0.00230 LaX3 0.01310 0.01600 0.02340 0.00040 -0.00440 -0.00230 CeX3 0.01310 0.01600 0.02340 0.00040 -0.00440 -0.00230 NdX3 0.01310 0.01600 0.02340 0.00040 -0.00440 -0.00230 CaX4 0.00870 0.00870 0.01420 0.00000 0.00000 0.00000 Fe3+Y1 0.01020 0.01020 0.03590 0.00000 0.00000 0.00000 TiY1 0.01020 0.01020 0.03590 0.00000 0.00000 0.00000 MgY1 0.01020 0.01020 0.03590 0.00000 0.00000 0.00000 MnY1 0.01020 0.01020 0.03590 0.00000 0.00000 0.00000 AlY2 0.00760 0.00780 0.01180 0.00050 -0.00020 -0.00090 Fe3+Y2 0.00760 0.00780 0.01180 0.00050 -0.00020 -0.00090 MgY2 0.00760 0.00780 0.01180 0.00050 -0.00020 -0.00090 MgY3 0.01010 0.01000 0.00810 0.00070 0.00040 -0.00040 AlY3 0.01010 0.01000 0.00810 0.00070 0.00040 -0.00040 Fe3+Y3 0.01010 0.01000 0.00810 0.00070 0.00040 -0.00040 BT1 0.02170 0.02170 0.01150 -0.00660 -0.00890 0.00890 AlT1 0.02170 0.02170 0.01150 -0.00660 -0.00890 0.00890 BeT1 0.02170 0.02170 0.01150 -0.00660 -0.00890 0.00890 HT1 0.02170 0.02170 0.01150 -0.00660 -0.00890 0.00890 SiZ1 0.00750 0.00750 0.00560 0.00000 0.00000 0.00000 SiZ2 0.00960 0.01290 0.00730 0.00170 -0.00060 0.00180 SiZ3 0.00990 0.00700 0.00700 0.00140 0.00060 0.00030 O1 0.01400 0.00920 0.00900 0.00000 -0.00050 0.00080 O2 0.01660 0.01020 0.01130 -0.00020 -0.00460 0.00140 O3 0.01730 0.01260 0.01010 0.00560 0.00290 0.00200 O4 0.01220 0.00970 0.00910 0.00040 -0.00180 0.00080 O5 0.01190 0.01310 0.01010 0.00480 0.00040 -0.00140 O6 0.01900 0.01220 0.01330 0.00210 0.00230 0.00530 O8 0.00890 0.00930 0.01140 0.00180 0.00170 -0.00030 O9 0.01360 0.01360 0.00990 -0.00180 -0.00150 0.00150 O10 0.03170 0.03170 0.02790 0.00000 0.00000 0.00000