data_global _chemical_name_mineral 'Probertite' loop_ _publ_author_name 'Menchetti S' 'Sabelli C' 'Trosti-Ferroni R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 3072 _journal_page_last 3075 _publ_section_title ; Probertite, CaNa[B5O7(OH)4]*3H2O: a refinement ; _database_code_amcsd 0009784 _chemical_formula_sum 'Ca Na B5 O14 H10' _cell_length_a 6.588 _cell_length_b 12.560 _cell_length_c 13.428 _cell_angle_alpha 90 _cell_angle_beta 99.97 _cell_angle_gamma 90 _cell_volume 1094.324 _exptl_crystal_density_diffrn 2.132 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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_U_iso_or_equiv Ca 0.34825 0.58776 0.09502 0.00849 Na 0.12101 0.49557 0.32427 0.02470 B1 0.33830 0.24140 -0.05140 0.01178 B2 0.50120 0.35760 0.10300 0.01064 B3 0.12070 0.34860 0.04480 0.01089 B4 0.85350 0.43960 0.13270 0.01051 B5 0.75540 0.30920 0.25420 0.01178 O3 0.14310 0.26180 -0.01470 0.01241 O4 0.51350 0.28660 0.01800 0.01254 O5 0.28870 0.39940 0.09860 0.01178 O6 0.62990 0.45260 0.09990 0.00937 O7 0.56120 0.29790 0.19910 0.01406 O8 0.92540 0.38050 0.04900 0.01178 O9 0.90030 0.37380 0.22670 0.01317 O10 0.79560 0.24860 0.34120 0.01722 O11 0.96330 0.53980 0.15210 0.01343 O12 0.43300 0.57000 0.27890 0.02090 O13 0.78670 0.50570 0.40920 0.03230 O14 0.17370 0.64190 0.43570 0.02736 O-h1 0.33230 0.29700 -0.14910 0.01596 O-h2 0.34970 0.12570 -0.06270 0.01798 H1 0.34600 0.25600 -0.19900 0.04559 H2 0.46600 0.10500 -0.06700 0.06333 H3 0.90200 0.25500 0.37200 0.03293 H4 0.88200 0.59700 0.16100 0.04686 H5 0.46100 0.64300 0.29200 0.07219 H6 0.53600 0.54300 0.30400 0.05953 H7 0.79800 0.44700 0.45000 0.05573 H8 0.75500 0.55500 0.45500 0.06839 H9 0.07000 0.67500 0.44800 0.11019 H10 0.25900 0.69200 0.44600 0.07979 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 0.00791 0.00847 0.00860 0.00070 0.00043 -0.00042 Na 0.02327 0.02501 0.02286 -0.00582 -0.00417 0.00118 B1 0.00710 0.01279 0.01471 0.00050 0.00035 -0.00227 B2 0.00685 0.01287 0.01249 0.00017 0.00270 0.00067 B3 0.00857 0.01279 0.01125 -0.00132 0.00104 0.00286 B4 0.00648 0.01287 0.01214 0.00021 0.00096 0.00084 B5 0.01109 0.01135 0.01232 0.00091 0.00091 -0.00101 O3 0.00493 0.01614 0.01586 -0.00120 0.00135 -0.00429 O4 0.00770 0.01510 0.01435 0.00029 0.00078 -0.00530 O5 0.00505 0.01494 0.01506 0.00045 0.00104 -0.00320 O6 0.00561 0.00967 0.01249 0.00000 0.00104 0.00059 O7 0.00960 0.01694 0.01444 -0.00301 -0.00096 0.00539 O8 0.00461 0.01814 0.01249 -0.00008 0.00087 -0.00295 O9 0.00872 0.01726 0.01267 -0.00227 -0.00100 0.00454 O10 0.01064 0.02246 0.01639 -0.00326 -0.00426 0.00749 O11 0.00919 0.00999 0.02056 -0.00116 0.00113 -0.00093 O12 0.01766 0.02310 0.02082 0.00157 0.00057 0.00126 O13 0.03180 0.03668 0.02579 0.00661 -0.00170 -0.00379 O14 0.02208 0.01934 0.04129 -0.00334 0.00709 -0.00698 O-h1 0.01719 0.01750 0.01338 0.00260 0.00283 -0.00143 O-h2 0.01401 0.01351 0.02579 0.00178 0.00191 -0.00539