data_global _chemical_name_mineral 'Feruvite' loop_ _publ_author_name 'Gadas P' 'Novak M' 'Cempirek J' 'Filip J' 'Galiova M V' 'Groat L A' 'Vsiansky D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 52 _journal_year 2014 _journal_page_first 285 _journal_page_last 301 _publ_section_title ; Mineral assemblages, compositional variation, and crystal structure of feruvitic tourmaline from a contaminated anatectic pegmatite at Mirosov near Strazek, Moldanubian zone, Czech Republic Note: site occupancies from electron density approximation ; _database_code_amcsd 0020667 _chemical_compound_source 'Mirosov, Moldanubian zone, Czech Republic' _chemical_formula_sum 'Ca.494 Na.451 Fe2.472 Mg.939 Al5.592 Ti.084 Mn.03 Zn.006 Si5.88 B3 O30.94 F.06 H4.648' _cell_length_a 16.0047 _cell_length_b 16.0047 _cell_length_c 7.2120 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1599.858 _exptl_crystal_density_diffrn 3.258 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 Ca 0.00000 0.00000 0.21562 0.49400 0.01470 Na 0.00000 0.00000 0.21562 0.45100 0.01470 FeY 0.12145 0.06072 0.63711 0.69800 0.00735 MgY 0.12145 0.06072 0.63711 0.14100 0.00735 AlY 0.12145 0.06072 0.63711 0.12200 0.00735 TiY 0.12145 0.06072 0.63711 0.02800 0.00735 MnY 0.12145 0.06072 0.63711 0.01000 0.00735 ZnY 0.12145 0.06072 0.63711 0.00200 0.00735 AlZ 0.29821 0.26149 0.61103 0.85100 0.00476 FeZ 0.29821 0.26149 0.61103 0.06300 0.00476 MgZ 0.29821 0.26149 0.61103 0.08600 0.00476 SiT 0.19176 0.19013 0.00000 0.98000 0.00432 AlT 0.19176 0.19013 0.00000 0.02000 0.00432 B 0.11020 0.22040 0.45220 1.00000 0.00600 O1 0.00000 0.00000 0.78670 0.98500 0.01860 F1 0.00000 0.00000 0.78670 0.01500 0.01860 O2 0.06085 0.12169 0.47600 1.00000 0.01060 O3 0.26752 0.13376 0.51154 0.98500 0.01124 F3 0.26752 0.13376 0.51154 0.01500 0.01124 O4 0.09233 0.18466 0.07091 1.00000 0.00881 O5 0.18308 0.09154 0.09101 1.00000 0.00908 O6 0.19644 0.18751 -0.22206 1.00000 0.00735 O7 0.28480 0.28448 0.07979 1.00000 0.00767 O8 0.20935 0.27013 0.44104 1.00000 0.00898 H3 0.26100 0.13070 0.39000 0.66400 0.06700 H1 0.00000 0.00000 0.89800 0.66400 0.34000 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 Ca 0.01210 0.01210 0.02010 0.00603 0.00000 0.00000 Na 0.01210 0.01210 0.02010 0.00603 0.00000 0.00000 FeY 0.00829 0.00509 0.00973 0.00415 -0.00384 -0.00192 MgY 0.00829 0.00509 0.00973 0.00415 -0.00384 -0.00192 AlY 0.00829 0.00509 0.00973 0.00415 -0.00384 -0.00192 TiY 0.00829 0.00509 0.00973 0.00415 -0.00384 -0.00192 MnY 0.00829 0.00509 0.00973 0.00415 -0.00384 -0.00192 ZnY 0.00829 0.00509 0.00973 0.00415 -0.00384 -0.00192 AlZ 0.00461 0.00495 0.00453 0.00224 0.00001 0.00052 FeZ 0.00461 0.00495 0.00453 0.00224 0.00001 0.00052 MgZ 0.00461 0.00495 0.00453 0.00224 0.00001 0.00052 SiT 0.00415 0.00384 0.00483 0.00189 -0.00029 -0.00059 AlT 0.00415 0.00384 0.00483 0.00189 -0.00029 -0.00059 B 0.00560 0.00590 0.00670 0.00300 0.00020 0.00050 O1 0.01760 0.01760 0.02050 0.00880 0.00000 0.00000 F1 0.01760 0.01760 0.02050 0.00880 0.00000 0.00000 O2 0.01130 0.00490 0.01350 0.00243 0.00079 0.00160 O3 0.01890 0.01230 0.00460 0.00950 0.00110 0.00055 F3 0.01890 0.01230 0.00460 0.00950 0.00110 0.00055 O4 0.00660 0.01330 0.00880 0.00660 -0.00043 -0.00090 O5 0.01410 0.00640 0.00930 0.00700 0.00170 0.00086 O6 0.00850 0.00830 0.00500 0.00400 -0.00020 -0.00110 O7 0.00670 0.00570 0.00820 0.00130 -0.00210 -0.00130 O8 0.00400 0.00890 0.01370 0.00300 0.00100 0.00230