data_global _chemical_name_mineral 'Ingersonite' loop_ _publ_author_name 'Bonazzi P' 'Bindi L' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 947 _journal_page_last 953 _publ_section_title ; The crystal structure of ingersonite, Ca3Mn2+Sb5+4O14, and its relationships with pyrochlore ; _database_code_amcsd 0004361 _chemical_compound_source 'Langban mine, Varmland, Sweden' _chemical_formula_sum 'Ca3 Mn Sb3.983 Mg.017 O14' _cell_length_a 7.282 _cell_length_b 7.282 _cell_length_c 17.604 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 808.432 _exptl_crystal_density_diffrn 5.450 _symmetry_space_group_name_H-M 'P 31 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,1/3+z' '-x,-x+y,1/3-z' '-x+y,-x,2/3+z' 'x-y,-y,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 CaA1 0.00000 0.84440 0.66667 1.00000 0.00800 MnA2 0.83550 0.00000 0.83333 1.00000 0.01730 CaA3 0.49890 0.35180 0.66075 1.00000 0.00900 SbB1 0.31881 0.00000 0.33333 1.00000 0.00320 SbB2 0.32968 0.00000 0.83333 0.98300 0.00347 MgB2 0.32968 0.00000 0.83333 0.01700 0.00347 SbB3 0.33428 0.50190 0.83499 1.00000 0.00299 O1 0.19890 0.21990 0.14710 1.00000 0.00960 O2 0.55430 0.60910 0.20340 1.00000 0.01070 O3 0.19750 0.63990 0.14890 1.00000 0.00920 O4 -0.03990 0.30910 0.05730 1.00000 0.00820 O5 -0.05410 0.80500 0.05660 1.00000 0.00710 O6 0.54370 0.40460 0.05600 1.00000 0.00730 O7 0.53470 0.79880 0.05990 1.00000 0.00730 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 CaA1 0.00640 0.00910 0.00760 0.00320 -0.00130 -0.00060 MnA2 0.02360 0.02600 0.00290 0.01300 0.00240 0.00480 CaA3 0.01050 0.00790 0.00930 0.00510 -0.00090 0.00220 SbB1 0.00440 0.00370 0.00120 0.00186 -0.00007 -0.00015 SbB2 0.00420 0.00370 0.00230 0.00185 -0.00012 -0.00020 MgB2 0.00420 0.00370 0.00230 0.00185 -0.00012 -0.00020 SbB3 0.00389 0.00344 0.00215 0.00221 -0.00014 -0.00003 O1 0.00600 0.01200 0.01120 0.00520 -0.00020 -0.00130 O2 0.01760 0.00810 0.00860 0.00800 -0.00500 -0.00170 O3 0.00500 0.00790 0.01060 0.00010 -0.00100 0.00030 O4 0.00960 0.00930 0.00580 0.00490 -0.00060 -0.00070 O5 0.00510 0.00990 0.00530 0.00290 -0.00210 -0.00100 O6 0.00850 0.00810 0.00320 0.00260 0.00150 0.00150 O7 0.01370 0.00840 0.00370 0.00840 0.00220 0.00000