data_global _chemical_name_mineral 'Ulexite' loop_ _publ_author_name 'Ghose S' 'Wan C' 'Clark J R' _journal_name_full 'American Mineralogist' _journal_volume 63 _journal_year 1978 _journal_page_first 160 _journal_page_last 171 _publ_section_title ; Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion configuration, hydrogen bonding, and fiber optics ; _database_code_amcsd 0000611 _chemical_formula_sum 'Ca Na B5 O17 H16' _cell_length_a 8.816 _cell_length_b 12.870 _cell_length_c 6.678 _cell_angle_alpha 90.36 _cell_angle_beta 109.05 _cell_angle_gamma 104.98 _cell_volume 688.445 _exptl_crystal_density_diffrn 1.955 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 Ca 0.14220 0.02560 0.30420 ? Na 0.47740 0.50150 0.24380 ? B1 0.05060 0.20020 0.66850 ? B2 0.34640 0.27000 0.89950 ? B3 -0.18910 0.22400 0.78210 ? B4 0.23440 0.07370 0.78340 ? B5 -0.17370 0.26970 0.42760 ? O1 0.19850 0.28900 0.79290 ? O2 0.10240 0.10660 0.62080 ? O3 -0.02890 0.24240 0.46640 ? O4 -0.06500 0.16770 0.78400 ? O5 0.37010 0.16920 0.91120 ? O6 -0.25910 0.26020 0.56670 ? O-h1 0.29920 0.00850 0.66830 ? O-h2 -0.11320 0.32280 0.93690 ? O-h3 0.15800 0.00680 0.92650 ? O-h4 -0.31830 0.14690 0.83610 ? O-h5 0.47760 0.35970 0.00250 ? O-h6 -0.23830 0.31300 0.24050 ? OW1 0.14620 0.21060 0.22400 ? OW2 0.42930 0.10210 0.33020 ? OW3 0.47070 0.35860 0.48700 ? OW4 0.19250 0.47940 0.18500 ? OW5 0.22520 0.47650 0.61070 ? H1 0.39700 0.02200 0.69800 0.02500 H2 -0.13400 0.37300 0.87800 0.03000 H3 0.19300 -0.04500 0.97500 0.02900 H4 -0.37900 0.16900 0.87200 0.03000 H5 0.55500 0.34200 0.07800 0.04000 H6 -0.18900 0.31300 0.14700 0.04000 H7 0.08600 0.23000 0.28500 0.02400 H8 0.09200 0.21800 0.08800 0.09000 H9 0.43900 0.12700 0.22900 0.07000 H10 0.51300 0.13400 0.41800 0.04000 H11 0.39200 0.31600 0.42100 0.04000 H12 0.55500 0.33500 0.51300 0.04000 H13 0.12000 0.43100 0.11300 0.06000 H14 0.19200 0.47300 0.29400 0.03000 H15 0.20200 0.42200 0.66400 0.05000 H16 0.19100 0.52100 0.66200 0.05000 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 Ca 0.01150 0.01030 0.01250 0.00200 0.00170 -0.00030 Na 0.03160 0.02350 0.02660 0.01000 0.00960 0.00120 B1 0.01200 0.01200 0.01500 0.00560 0.00160 0.00090 B2 0.01300 0.01300 0.01300 0.00400 0.00270 0.00070 B3 0.01500 0.01500 0.01600 0.00700 0.00400 -0.00090 B4 0.01300 0.01100 0.01500 0.00500 0.00370 0.00210 B5 0.01500 0.01500 0.01300 0.00600 0.00210 -0.00050 O1 0.01230 0.01070 0.02190 0.00430 -0.00050 -0.00120 O2 0.01110 0.01210 0.01180 0.00570 0.00110 -0.00080 O3 0.01380 0.01800 0.01410 0.00870 0.00390 0.00440 O4 0.01470 0.01520 0.01460 0.00820 0.00640 0.00300 O5 0.01230 0.01140 0.01700 0.00360 0.00250 0.00070 O6 0.01600 0.02800 0.01220 0.01340 0.00310 0.00110 O-h1 0.01580 0.01950 0.01940 0.01000 0.00500 -0.00080 O-h2 0.02270 0.01310 0.01520 0.00740 0.00230 -0.00090 O-h3 0.01530 0.01260 0.01750 0.00590 0.00370 0.00280 O-h4 0.02000 0.01630 0.03900 0.00460 0.01670 -0.00020 O-h5 0.01360 0.01240 0.02110 0.00330 -0.00170 -0.00040 O-h6 0.02400 0.03500 0.01280 0.02020 0.00520 0.00560 OW1 0.02050 0.02200 0.01960 0.01050 0.00640 0.00310 OW2 0.01800 0.02900 0.02600 0.00010 0.00070 0.00180 OW3 0.02400 0.02200 0.03100 0.00790 0.00670 -0.00280 OW4 0.02800 0.02200 0.03400 0.00400 0.00100 0.00000 OW5 0.04000 0.01700 0.04100 0.00800 0.01300 0.00540