data_global _chemical_name_mineral 'Feruvite' loop_ _publ_author_name 'Grice J D' 'Ercit T S' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_volume 165 _journal_year 1993 _journal_page_first 245 _journal_page_last 266 _publ_section_title ; Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula Sample: Feruvite 53776 ; _database_code_amcsd 0018788 _chemical_compound_source 'Cuvier Island, New Zealand' _chemical_formula_sum 'Ca.62 Na.4 Fe1.98 Mg2.04 Al4.8 Ti.28 Si5.77 B3.12 O31 H3.6' _cell_length_a 16.000 _cell_length_b 16.000 _cell_length_c 7.248 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1606.900 _exptl_crystal_density_diffrn 3.201 _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 CaX 0.00000 0.00000 0.22220 0.62000 0.01770 NaX 0.00000 0.00000 0.22220 0.40000 0.01770 Fe2Y 0.12298 0.06149 0.63661 0.42000 0.00950 MgY 0.12298 0.06149 0.63661 0.40670 0.00950 AlY 0.12298 0.06149 0.63661 0.02670 0.00950 Fe3Y 0.12298 0.06149 0.63661 0.14670 0.00950 AlZ 0.29832 0.26167 0.61130 0.78670 0.00670 MgZ 0.29832 0.26167 0.61130 0.13670 0.00670 Fe3Z 0.29832 0.26167 0.61130 0.04670 0.00670 TiZ 0.29832 0.26167 0.61130 0.03000 0.00670 SiT 0.19151 0.18985 0.00000 0.96170 0.00600 BT 0.19151 0.18985 0.00000 0.02000 0.00600 TiT 0.19151 0.18985 0.00000 0.01670 0.00600 B 0.11000 0.22000 0.45180 1.00000 0.00840 O1 0.00000 0.00000 0.78120 1.00000 0.01900 O2 0.06070 0.12140 0.47640 1.00000 0.01160 O3 0.26600 0.13300 0.51250 1.00000 0.01410 O4 0.09190 0.18380 0.07100 1.00000 0.01140 O5 0.18140 0.09070 0.09020 1.00000 0.01110 O6 0.19530 0.18620 0.77890 1.00000 0.00980 O7 0.28420 0.28350 0.07890 1.00000 0.01050 O8 0.20880 0.26950 0.44110 1.00000 0.01230 H1 0.00000 0.00000 0.72500 0.60000 0.01000 H3 0.25800 0.12900 0.41200 1.00000 0.01000