data_global _chemical_name_mineral 'Neltnerite' loop_ _publ_author_name 'de Villiers J P R' 'Dobson S M' 'Buseck P R' _journal_name_full 'European Journal of Mineralogy' _journal_volume 3 _journal_year 1991 _journal_page_first 567 _journal_page_last 573 _publ_section_title ; Refinement of the crystal structure of neltnerite, a member of the bixbyite-braunite group of minerals ; _database_code_amcsd 0006420 _chemical_formula_sum 'Ca.95 Mn6.05 Si O12' _cell_length_a 9.468 _cell_length_b 9.468 _cell_length_c 18.862 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1690.847 _exptl_crystal_density_diffrn 4.640 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 CaM1 0.00000 0.25000 0.12500 0.95000 0.00530 MnM1 0.00000 0.25000 0.12500 0.05000 0.00530 MnM2 0.00000 0.00000 0.00000 1.00000 0.00450 MnM3 0.02830 0.00000 0.25000 1.00000 0.00480 MnM4 0.23750 0.48750 0.12500 1.00000 0.00450 Si 0.00000 0.25000 0.37500 1.00000 0.00440 O1 0.15660 0.36420 0.05310 1.00000 0.00640 O2 0.14220 0.07910 0.05640 1.00000 0.00520 O3 0.42120 0.13550 0.07480 1.00000 0.00690 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 CaM1 0.00500 0.00500 0.00590 -0.00090 0.00000 0.00000 MnM1 0.00500 0.00500 0.00590 -0.00090 0.00000 0.00000 MnM2 0.00440 0.00470 0.00430 -0.00150 -0.00100 -0.00010 MnM3 0.00370 0.00520 0.00550 0.00000 0.00000 0.00140 MnM4 0.00450 0.00450 0.00440 -0.00110 0.00030 -0.00030 Si 0.00370 0.00370 0.00580 0.00000 0.00000 0.00000 O1 0.00710 0.00480 0.00740 -0.00120 0.00140 -0.00080 O2 0.00540 0.00540 0.00480 -0.00140 -0.00120 -0.00010 O3 0.00700 0.00740 0.00640 -0.00090 -0.00120 -0.00180