data_global _chemical_name_mineral 'Tincalconite' loop_ _publ_author_name 'Giacovazzo C' 'Menchetti S' 'Scordari F' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 523 _journal_page_last 530 _publ_section_title ; The crystal structure of tincalconite ; _database_code_amcsd 321 _chemical_formula_sum 'Na B2 O6 H5' _cell_length_a 11.09 _cell_length_b 11.09 _cell_length_c 21.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 2244.183 _exptl_crystal_density_diffrn 1.94 _symmetry_space_group_name_H-M 'R 3 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na1 0.0 0.6695 0.5 Na2 0.0 0.0 0.5 Na3 0.0 0.0 0.0928 B1 0.0926 0.2676 0.3825 B2 0.2385 0.0585 0.2882 O1 0.0 0.5334 0.0 O2 0.0325 0.2911 0.2526 O3 0.2129 0.0421 0.3503 O-H4 0.1281 0.1942 0.429 O-H5 0.263 0.1794 0.2577 Wat6 0.0885 0.2223 0.1339 Wat7 0.0 0.862 0.0 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 Na1 0.01776 0.01869 0.01574 0.00888 0.00103 0.00103 Na2 0.01355 0.01355 0.02699 0.00654 0.0 0.0 Na3 0.03505 0.03505 0.04723 0.01776 0.0 0.0 B1 0.01028 0.02009 0.009 0.01028 0.00205 0.00103 B2 0.01682 0.01122 0.02699 0.00888 0.0041 0.0041 O1 0.00187 0.00607 0.01574 0.00093 -0.00513 -0.00308 O2 0.01449 0.00654 0.02249 0.0 -0.00718 0.00718 O3 0.02009 0.00888 0.01349 0.00701 0.00308 0.00205 O-H4 0.01822 0.00794 0.01349 0.00981 0.0041 0.00205 O-H5 0.07944 0.02523 0.03823 0.04019 0.03076 0.02153 Wat6 0.03505 0.03084 0.01125 0.02056 -0.00923 -0.0041