data_global _chemical_name_mineral 'Feruvite' loop_ _publ_author_name 'Grice J D' 'Robinson G W' _journal_name_full 'The Canadian Mineralogist' _journal_volume 27 _journal_year 1989 _journal_page_first 199 _journal_page_last 203 _publ_section_title ; Feruvite, a new member of the tourmaline group, and its crystal structure ; _database_code_amcsd 0005228 _chemical_compound_source 'Cuvier Island, New Zealand' _chemical_formula_sum '(Ca.62 Na.38) Fe1.992 Mg2.025 Ti.291 Al4.722 Si6 B3 O31 H4' _cell_length_a 16.012 _cell_length_b 16.012 _cell_length_c 7.245 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1608.645 _exptl_crystal_density_diffrn 3.209 _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 ? NaX 0.00000 0.00000 0.22220 0.38000 ? FeY 0.12299 0.06149 0.63661 0.51000 ? MgY 0.12299 0.06149 0.63661 0.40300 ? TiY 0.12299 0.06149 0.63661 0.09700 ? AlZ 0.29832 0.26167 0.61132 0.78700 ? MgZ 0.29832 0.26167 0.61132 0.13600 ? FeZ 0.29832 0.26167 0.61132 0.07700 ? SiT 0.19151 0.18985 0.00000 1.00000 ? B 0.11001 0.22003 0.45175 1.00000 ? O1 0.00000 0.00000 0.78120 1.00000 ? O2 0.06070 0.12140 0.47640 1.00000 ? O3 0.26600 0.13300 0.51250 1.00000 ? O4 0.09190 0.18380 0.07100 1.00000 ? O5 0.18140 0.09070 0.09020 1.00000 ? O6 0.19530 0.18620 0.77890 1.00000 ? O7 0.28420 0.28350 0.07890 1.00000 ? O8 0.20880 0.26950 0.44110 1.00000 ? H1 0.00000 0.00000 0.72500 1.00000 0.01000 H3 0.25800 0.12900 0.41200 1.00000 0.01000 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 CaX 0.01670 0.01670 0.01970 0.00835 0.00000 0.00000 NaX 0.01670 0.01670 0.01970 0.00835 0.00000 0.00000 FeY 0.01020 0.00730 0.01190 0.00510 -0.00440 -0.00220 MgY 0.01020 0.00730 0.01190 0.00510 -0.00440 -0.00220 TiY 0.01020 0.00730 0.01190 0.00510 -0.00440 -0.00220 AlZ 0.00630 0.00660 0.00650 0.00310 0.00010 0.00080 MgZ 0.00630 0.00660 0.00650 0.00310 0.00010 0.00080 FeZ 0.00630 0.00660 0.00650 0.00310 0.00010 0.00080 SiT 0.00570 0.00550 0.00670 0.00260 -0.00030 -0.00050 B 0.00830 0.00950 0.00790 0.00470 -0.00030 -0.00060 O1 0.02010 0.02010 0.01690 0.01005 0.00000 0.00000 O2 0.01190 0.00650 0.01470 0.00320 0.00100 0.00200 O3 0.02150 0.01660 0.00580 0.01080 0.00190 0.00090 O4 0.00880 0.01680 0.01140 0.00840 -0.00060 -0.00120 O5 0.01580 0.00830 0.01180 0.00790 0.00150 0.00080 O6 0.01140 0.01070 0.00800 0.00610 -0.00070 -0.00160 O7 0.00910 0.00760 0.01170 0.00180 -0.00290 -0.00070 O8 0.00690 0.01100 0.01840 0.00410 0.00060 0.00200