data_global _chemical_name_mineral 'Teruggite' loop_ _publ_author_name 'Dal Negro A' 'Kumbasar I' 'Ungaretti L' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 1034 _journal_page_last 1043 _publ_section_title ; The crystal structure of teruggite ; _database_code_amcsd 390 _chemical_formula_sum 'Mg As2 Ca4 B12 O48 H40' _cell_length_a 15.675 _cell_length_b 19.92 _cell_length_c 6.255 _cell_angle_alpha 90.0 _cell_angle_beta 99.33 _cell_angle_gamma 90.0 _cell_volume 1927.261 _exptl_crystal_density_diffrn 2.193 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg 0.0 0.0 0.0 0.01976 As 0.74892 0.0489 0.49105 0.0114 Ca1 0.73006 0.21207 0.21647 0.01444 Ca2 0.94886 0.4505 0.71508 0.01089 B1 0.2956 0.1161 0.0164 0.01343 B2 0.4502 0.2778 0.4384 0.01469 B3 0.4442 0.0798 0.1757 0.01089 B4 0.3641 0.1729 0.3541 0.01001 B5 0.5342 0.1722 0.4224 0.00975 B6 0.6067 0.0981 0.1774 0.01178 O1 0.2938 0.1631 0.1742 0.01646 O2 0.3699 0.081 -0.0014 0.01153 O3 0.372 0.2458 0.3859 0.01621 O4 0.4475 0.1474 0.2905 0.01013 O5 0.522 0.0697 0.0849 0.01203 O6 0.5258 0.245 0.4525 0.01343 O7 0.6007 0.159 0.3014 0.01368 O8 0.6497 0.0412 0.3239 0.01507 O9 0.7296 0.0296 0.7376 0.01773 O10 0.816 -0.0062 0.4011 0.02077 O11 0.7862 0.1276 0.4755 0.02216 O-H12 0.2217 0.1068 -0.1286 0.02115 O-H13 0.3508 0.1371 0.5472 0.01684 O-H14 0.4323 0.0254 0.3271 0.01254 O-H15 0.4507 0.3463 0.4772 0.0214 O-H16 0.5396 0.1365 0.6299 0.01697 O-H17 0.6599 0.1164 0.0177 0.01469 Wat18 0.802 0.1999 -0.0982 0.04205 Wat19 0.6995 0.2776 0.5224 0.04217 Wat20 0.6295 0.2756 -0.0216 0.04863 Wat21 0.5477 0.4551 0.2934 0.03572 Wat22 0.5307 0.4116 -0.1506 0.04243 Wat23 0.379 0.4653 0.0328 0.02761 Wat24 0.4573 0.2332 -0.0926 0.02951