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 494 _chemical_formula_sum 'Ca13.467 Ba.293 Mg1.81 Mn.43 Si8 O32' _cell_length_a 10.909 _cell_length_b 18.34 _cell_length_c 6.739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1348.279 _exptl_crystal_density_diffrn 3.41 _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 0.0 0.0 0.0 0.707 2.0 Ba 0.0 0.0 0.0 0.293 2.0 Ca2 0.5016 0.0 0.0 1.0 2.0 Ca3 0.2362 0.2284 -0.0003 1.0 2.0 Ca4 0.7728 0.2272 0.0056 1.0 2.0 Ca5 0.2564 0.4103 0.154 0.88 2.0 Mg3 0.2564 0.4103 0.154 0.12 2.0 Ca6 0.7556 0.4119 0.1614 1.0 2.0 Ca7 0.0081 0.1722 0.331 1.0 2.0 Ca8 0.5061 0.1654 0.3008 1.0 2.0 Mg1 -0.0003 0.5 0.0 0.64 2.0 Mn1 -0.0003 0.5 0.0 0.36 2.0 Mg2 0.5002 0.5 0.0 0.93 2.0 Mn2 0.5002 0.5 0.0 0.07 2.0 Si1 0.7542 0.0811 0.2188 1.0 0.01267 Si2 0.2594 0.0798 0.2199 1.0 0.00887 Si3 0.0037 0.1649 -0.2341 1.0 0.01013 Si4 0.0043 0.3364 0.2831 1.0 0.01013 O1 0.6388 0.0259 0.2695 1.0 0.0304 O2 0.8681 0.0495 0.3444 1.0 0.019 O3 0.7196 0.1605 0.3054 1.0 0.01393 O4 0.7885 0.0883 -0.0081 1.0 0.0266 O5 0.1285 0.0609 0.3311 1.0 0.02786 O6 0.3626 0.0241 0.29 1.0 0.0114 O7 0.2923 0.1592 0.3233 1.0 0.02153 O8 0.2294 0.0913 -0.0103 1.0 0.01393 O9 -0.113 0.1991 -0.3463 1.0 0.05826 O10 0.1249 0.1985 -0.3393 1.0 0.0038 O11 -0.0042 0.0796 -0.2794 1.0 0.0266 O12 0.0057 0.1912 -0.011 1.0 0.02786 O13 -0.1219 0.29 0.25 1.0 0.0076 O14 0.1198 0.285 0.2699 1.0 0.02533 O15 0.0127 0.3969 0.1015 1.0 0.01646 O16 -0.0006 0.376 0.4934 1.0 0.0152 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 0.0 0.0 0.00426 Ba 0.02942 0.02096 0.01155 0.0 0.0 0.00426 Ca2 0.03238 0.01091 0.01192 0.0 0.0 -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 0.0 Ca5 0.0164 0.01874 0.01495 -0.00416 -0.00078 0.00582 Mg3 0.0164 0.01874 0.01495 -0.00416 -0.00078 0.00582 Ca6 0.01797 0.01142 0.00768 -0.0074 -0.00514 -0.00463 Ca7 0.01857 0.01568 0.01344 -0.00527 0.00074 -0.0025 Ca8 0.01284 0.0276 0.01265 -0.0071 0.00335 0.00244 Mg1 0.00748 0.01005 0.01049 0.0 0.0 0.00188 Mn1 0.00748 0.01005 0.01049 0.0 0.0 0.00188 Mg2 0.00452 0.00613 0.00525 0.0 0.0 -0.00044 Mn2 0.00452 0.00613 0.00525 0.0 0.0 -0.00044