data_global _chemical_name_mineral 'Bredigite' loop_ _publ_author_name 'Moore P B' 'Araki T' _journal_name_full 'American Mineralogist' _journal_volume 61 _journal_year 1976 _journal_page_first 74 _journal_page_last 87 _publ_section_title ; The crystal structure of bredigite and the genealogy of some alkaline earth orthosilicates ; _database_code_amcsd 0000494 _chemical_formula_sum 'Ca13.467 Ba.293 Mg1.81 Mn.43 Si8 O32' _cell_length_a 10.909 _cell_length_b 18.340 _cell_length_c 6.739 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1348.279 _exptl_crystal_density_diffrn 3.410 _symmetry_space_group_name_H-M 'P 2 n n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2+z' 'x,-y,-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 Ca1 0.00000 0.00000 0.00000 0.70700 ? Ba 0.00000 0.00000 0.00000 0.29300 ? Ca2 0.50160 0.00000 0.00000 1.00000 ? Ca3 0.23620 0.22840 -0.00030 1.00000 ? Ca4 0.77280 0.22720 0.00560 1.00000 ? Ca5 0.25640 0.41030 0.15400 0.88000 ? Mg3 0.25640 0.41030 0.15400 0.12000 ? Ca6 0.75560 0.41190 0.16140 1.00000 ? Ca7 0.00810 0.17220 0.33100 1.00000 ? Ca8 0.50610 0.16540 0.30080 1.00000 ? Mg1 -0.00030 0.50000 0.00000 0.64000 ? Mn1 -0.00030 0.50000 0.00000 0.36000 ? Mg2 0.50020 0.50000 0.00000 0.93000 ? Mn2 0.50020 0.50000 0.00000 0.07000 ? Si1 0.75420 0.08110 0.21880 1.00000 0.01267 Si2 0.25940 0.07980 0.21990 1.00000 0.00887 Si3 0.00370 0.16490 -0.23410 1.00000 0.01013 Si4 0.00430 0.33640 0.28310 1.00000 0.01013 O1 0.63880 0.02590 0.26950 1.00000 0.03040 O2 0.86810 0.04950 0.34440 1.00000 0.01900 O3 0.71960 0.16050 0.30540 1.00000 0.01393 O4 0.78850 0.08830 -0.00810 1.00000 0.02660 O5 0.12850 0.06090 0.33110 1.00000 0.02786 O6 0.36260 0.02410 0.29000 1.00000 0.01140 O7 0.29230 0.15920 0.32330 1.00000 0.02153 O8 0.22940 0.09130 -0.01030 1.00000 0.01393 O9 -0.11300 0.19910 -0.34630 1.00000 0.05826 O10 0.12490 0.19850 -0.33930 1.00000 0.00380 O11 -0.00420 0.07960 -0.27940 1.00000 0.02660 O12 0.00570 0.19120 -0.01100 1.00000 0.02786 O13 -0.12190 0.29000 0.25000 1.00000 0.00760 O14 0.11980 0.28500 0.26990 1.00000 0.02533 O15 0.01270 0.39690 0.10150 1.00000 0.01646 O16 -0.00060 0.37600 0.49340 1.00000 0.01520 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 0.02942 0.02096 0.01155 0.00000 0.00000 0.00426 Ba 0.02942 0.02096 0.01155 0.00000 0.00000 0.00426 Ca2 0.03238 0.01091 0.01192 0.00000 0.00000 -0.00194 Ca3 0.00886 0.00835 0.00948 0.00405 -0.00112 -0.00169 Ca4 0.01091 0.01704 0.01212 0.00101 -0.00317 0.00000 Ca5 0.01640 0.01874 0.01495 -0.00416 -0.00078 0.00582 Mg3 0.01640 0.01874 0.01495 -0.00416 -0.00078 0.00582 Ca6 0.01797 0.01142 0.00768 -0.00740 -0.00514 -0.00463 Ca7 0.01857 0.01568 0.01344 -0.00527 0.00074 -0.00250 Ca8 0.01284 0.02760 0.01265 -0.00710 0.00335 0.00244 Mg1 0.00748 0.01005 0.01049 0.00000 0.00000 0.00188 Mn1 0.00748 0.01005 0.01049 0.00000 0.00000 0.00188 Mg2 0.00452 0.00613 0.00525 0.00000 0.00000 -0.00044 Mn2 0.00452 0.00613 0.00525 0.00000 0.00000 -0.00044