data_global _chemical_name_mineral 'Uralolite' loop_ _publ_author_name 'Mereiter K' 'Walter F' _journal_name_full 'Mineralogy and Petrology' _journal_volume 117 _journal_year 2023 _journal_page_first 181 _journal_page_last 189 _publ_section_title ; A crystal structure refinement of uralolite, Ca2Be4(PO4)3(OH)3*5H2O, from Weinebene, Austria ; _database_code_amcsd 0021219 _chemical_compound_source 'Brandruecken, Weinebene, Carinthia, Austria' _chemical_formula_sum 'Ca2 Be4 P3 O20 H13' _cell_length_a 6.5530 _cell_length_b 16.005 _cell_length_c 15.979 _cell_angle_alpha 90 _cell_angle_beta 101.630 _cell_angle_gamma 90 _cell_volume 1641.483 _exptl_crystal_density_diffrn 2.194 _symmetry_space_group_name_H-M 'P 1 21/n 1' 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_U_iso_or_equiv Ca1 0.87841 0.08287 0.06763 0.01074 Ca2 0.11495 0.08369 0.43884 0.01155 Be1 0.23980 0.26152 0.12751 0.00930 Be2 0.59230 0.16560 0.17784 0.00970 Be3 0.41620 0.16208 0.33176 0.01050 Be4 0.76370 0.26486 0.38608 0.00930 P1 0.31246 0.11545 0.03228 0.00735 P2 0.68992 0.12317 0.48463 0.00780 P3 0.00586 0.21818 0.25743 0.00776 O1 0.17750 0.17157 0.07859 0.01200 O2 0.53520 0.11183 0.08707 0.01090 O3 0.31800 0.14937 -0.05699 0.01250 O4 0.20930 0.03011 0.02492 0.01270 O5 0.82960 0.18080 0.44152 0.01110 O6 0.47670 0.11259 0.42332 0.01210 O7 0.65220 0.16129 0.56729 0.01590 O8 0.80800 0.04204 0.50107 0.01540 O9 0.12510 0.27449 0.20707 0.01170 O10 -0.15330 0.16443 0.19580 0.01140 O11 0.16140 0.15929 0.31561 0.01180 O12 -0.10140 0.27411 0.31295 0.01230 O1H 0.49110 0.25844 0.16316 0.01110 O2H 0.51450 0.25675 0.34449 0.01090 O3H 0.50430 0.11826 0.25425 0.01200 O1W 0.77240 0.17108 -0.05039 0.03810 O2W 0.93970 -0.03259 0.16825 0.02880 O3W 0.24110 0.13029 0.58450 0.02130 O4W -0.14350 0.01218 0.32615 0.02500 O5W 0.13100 0.44476 0.28778 0.06870 H1H 0.56230 0.29320 0.14080 0.06100 H2H 0.50000 0.27620 0.29412 0.06100 H3H 0.46390 0.06840 0.24270 0.06100 H1A 0.83810 0.19380 -0.08520 0.07000 H1B 0.64320 0.17220 -0.07270 0.07000 H2A 0.87070 -0.07260 0.14120 0.07000 H2B 1.06460 -0.04900 0.18510 0.07000 H3A 0.36800 0.14440 0.58920 0.07000 H3B 0.23750 0.08461 0.61130 0.07000 H4A -0.24710 0.04420 0.30940 0.07000 H4B -0.10910 -0.00910 0.28226 0.07000 H5A 0.03830 0.42510 0.31265 0.32000 H5B 0.16190 0.40720 0.25488 0.32000 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 0.00890 0.01200 0.01183 -0.00126 0.00331 -0.00205 Ca2 0.00990 0.01190 0.01350 0.00147 0.00382 0.00442 Be1 0.00740 0.01160 0.00880 0.00040 0.00120 0.00100 Be2 0.00730 0.01180 0.00980 0.00040 0.00120 -0.00140 Be3 0.00930 0.01480 0.00690 0.00040 0.00090 0.00070 Be4 0.00820 0.01080 0.00900 -0.00150 0.00200 -0.00050 P1 0.00630 0.00880 0.00690 -0.00062 0.00115 -0.00079 P2 0.00710 0.00830 0.00780 0.00034 0.00101 0.00039 P3 0.00670 0.01040 0.00630 -0.00030 0.00141 -0.00032 O1 0.00820 0.01400 0.01420 -0.00030 0.00340 -0.00450 O2 0.00730 0.01560 0.00940 0.00060 0.00090 -0.00310 O3 0.01510 0.01370 0.00900 0.00220 0.00340 0.00190 O4 0.01360 0.01160 0.01330 -0.00370 0.00330 -0.00190 O5 0.00880 0.01160 0.01320 0.00000 0.00290 0.00380 O6 0.00940 0.01680 0.00920 -0.00240 -0.00050 0.00290 O7 0.01760 0.01900 0.01230 -0.00640 0.00580 -0.00680 O8 0.01290 0.01120 0.02290 0.00320 0.00520 0.00500 O9 0.01410 0.01250 0.00990 -0.00050 0.00560 -0.00090 O10 0.00730 0.01460 0.01180 -0.00100 0.00080 -0.00340 O11 0.00720 0.01570 0.01150 -0.00040 -0.00020 0.00380 O12 0.01330 0.01420 0.01130 0.00000 0.00660 -0.00150 O1H 0.00840 0.01090 0.01380 0.00020 0.00180 0.00000 O2H 0.01000 0.01160 0.01040 -0.00010 0.00070 0.00100 O3H 0.01360 0.01340 0.01030 -0.00160 0.00560 -0.00110 O1W 0.01480 0.05620 0.04260 0.00260 0.00450 0.03200 O2W 0.04630 0.01970 0.01840 -0.00230 0.00210 -0.00070 O3W 0.01570 0.02370 0.02460 -0.00200 0.00420 -0.00360 O4W 0.02940 0.02740 0.01750 0.00040 0.00290 0.00060 O5W 0.06300 0.03180 0.09900 -0.00060 -0.01290 0.01780