data_global _chemical_name_mineral 'Axinite-(Mn)' loop_ _publ_author_name 'Belokoneva E L' 'Pletnev P A' 'Spiridonov E M' _journal_name_full 'Crystallography Reports' _journal_volume 42 _journal_year 1997 _journal_page_first 934 _journal_page_last 937 _publ_section_title ; Crystal structure of low-manganese tinzenite (severginite) Note: O2 position not included in the paper, so we deduced it from the reported bondlengths ; _database_code_amcsd 0012354 _chemical_compound_source 'Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia' _chemical_formula_sum 'Ca1.65 Mn1.2 Mg.1 (Fe.2 Al1.8) Si4 B O16 H' _cell_length_a 7.162 _cell_length_b 9.207 _cell_length_c 8.972 _cell_angle_alpha 91.84 _cell_angle_beta 98.16 _cell_angle_gamma 77.34 _cell_volume 571.390 _exptl_crystal_density_diffrn 3.338 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.74636 0.34794 0.39465 0.82500 Mn1 0.74636 0.34794 0.39465 0.17500 Ca2 0.18273 0.10074 0.08367 0.82500 Mn2 0.18273 0.10074 0.08367 0.17500 Mn 0.76769 0.59176 0.11298 0.85000 Mg 0.76769 0.59176 0.11298 0.10000 Fe1 0.05266 0.80046 0.25434 0.12000 Al1 0.05266 0.80046 0.25434 0.88000 Al2 0.35180 0.93610 0.42095 0.92000 Fe2 0.35180 0.93610 0.42095 0.08000 Si1 0.21046 0.45001 0.23341 1.00000 Si2 0.21906 0.27451 0.52291 1.00000 Si3 0.69890 0.25686 0.01140 1.00000 Si4 0.64166 0.01895 0.23042 1.00000 B 0.46210 0.63453 0.28681 1.00000 O1 0.05280 0.60280 0.19080 1.00000 O2 0.23170 0.33980 0.09400 1.00000 O3 0.41900 0.48700 0.31161 1.00000 O4 0.13630 0.37140 0.36900 1.00000 O5 0.02150 0.24240 0.56380 1.00000 O6 0.32600 0.38010 0.64490 1.00000 O7 0.38080 0.12730 0.49600 1.00000 O8 0.53450 0.34340 0.87720 1.00000 O9 0.87610 0.15570 0.93330 1.00000 O10 0.76800 0.36850 0.13820 1.00000 O11 0.60470 0.13452 0.08730 1.00000 O12 0.43620 0.98180 0.24360 1.00000 O13 0.72110 0.09960 0.38470 1.00000 O14 0.79360 0.87350 0.17790 1.00000 O15 0.32550 0.74630 0.35440 1.00000 O-H16 0.09600 0.99560 0.32250 1.00000 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 0.00887 0.00646 0.00836 -0.00013 -0.00114 0.00089 Mn1 0.00887 0.00646 0.00836 -0.00013 -0.00114 0.00089 Ca2 0.00937 0.00849 0.00798 -0.00241 -0.00279 0.00190 Mn2 0.00937 0.00849 0.00798 -0.00241 -0.00279 0.00190 Mn 0.00583 0.01216 0.00887 -0.00190 0.00051 0.00228 Mg 0.00583 0.01216 0.00887 -0.00190 0.00051 0.00228 Fe1 0.00709 0.00836 0.00747 -0.00025 0.00038 -0.00101 Al1 0.00709 0.00836 0.00747 -0.00025 0.00038 -0.00101 Al2 0.00646 0.00735 0.00696 -0.00063 0.00013 -0.00127 Fe2 0.00646 0.00735 0.00696 -0.00063 0.00013 -0.00127 Si1 0.00418 0.00380 0.00405 -0.00051 -0.00038 -0.00025 Si2 0.00291 0.00354 0.00367 -0.00038 0.00000 -0.00038 Si3 0.00443 0.00469 0.00329 0.00000 0.00063 0.00025 Si4 0.00304 0.00494 0.00342 -0.00051 0.00038 -0.00051 B 0.00456 0.00494 0.00481 -0.00051 0.00089 0.00000 O1 0.00583 0.00430 0.00823 0.00025 -0.00063 0.00000 O2 0.01114 0.00760 0.00722 -0.00177 0.00139 -0.00291 O3 0.00532 0.00443 0.00988 -0.00165 -0.00076 0.00076 O4 0.00798 0.01419 0.00811 -0.00367 -0.00089 0.00582 O5 0.00418 0.00988 0.00545 -0.00165 0.00076 0.00000 O6 0.00405 0.00557 0.00798 -0.00139 -0.00038 -0.00139 O7 0.00431 0.00456 0.00709 0.00025 0.00000 -0.00177 O8 0.00633 0.00798 0.00405 0.00051 0.00076 0.00051 O9 0.00519 0.00633 0.00519 0.00000 0.00152 0.00025 O10 0.00988 0.00925 0.00709 -0.00228 0.00000 -0.00291 O11 0.00963 0.01013 0.00709 -0.00291 0.00076 0.00443 O12 0.00431 0.00950 0.00545 -0.00152 0.00038 -0.00089 O13 0.00633 0.00785 0.00405 -0.00215 0.00051 -0.00127 O14 0.00481 0.00811 0.00684 0.00114 0.00038 -0.00190 O15 0.00405 0.00507 0.00583 -0.00013 0.00076 -0.00177 O-H16 0.00469 0.00570 0.00659 0.00000 0.00025 -0.00089