data_global _chemical_name_mineral 'Beraunite' loop_ _publ_author_name 'Vrtiska L' 'Tvrdy J' 'Plasil J' 'Sejkora J' 'Skoda R' 'Chukanov N V' 'Massanek A' 'Filip J' 'Dolnícek Z' 'Veselovsky F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 34 _journal_year 2022 _journal_page_first 223 _journal_page_last 238 _publ_section_title ; Redefinition of beraunite, Fe3+6(PO4)4O(OH)4*6H2O, and discreditation of the name eleonorite: a re-investigation of type material from the Hrbek Mine (Czech Republic) ; _database_code_amcsd 0021074 _chemical_compound_source 'Hrbek mine, Czech Republic' _chemical_formula_sum 'Fe6 P4 O27 H16' _cell_length_a 20.6507 _cell_length_b 5.1377 _cell_length_c 19.2152 _cell_angle_alpha 90 _cell_angle_beta 93.523 _cell_angle_gamma 90 _cell_volume 2034.824 _exptl_crystal_density_diffrn 2.961 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.50074 0.01427 0.49595 0.00731 Fe2_1 0.60628 0.03671 0.41018 0.00850 Fe2_2 -0.60762 -0.02150 -0.41345 0.00620 Fe3_1 0.45976 0.27275 0.32992 0.00710 Fe3_2 -0.45263 -0.26043 -0.32508 0.00720 Fe4 0.74997 0.76460 0.49850 0.00877 P1_1 0.39636 0.49260 0.47330 0.00500 P1_2 -0.39479 -0.46530 -0.47326 0.00510 P2_1 0.59394 0.54750 0.31658 0.00740 P2_2 -0.59073 -0.52640 -0.31860 0.00610 O1 0.50430 0.09730 0.25270 0.01040 O2_1 0.52210 0.55730 0.32680 0.01010 O2_2 -0.51830 -0.52930 -0.33490 0.01150 O3_1 0.42820 0.26390 0.51640 0.00760 O3_2 -0.42860 -0.24870 -0.51850 0.00880 O4_1 0.32410 0.50290 0.48380 0.00840 O4_2 -0.32260 -0.47280 -0.48680 0.00770 O5_1 0.50990 0.07510 0.39940 0.00960 O5_2 -0.50510 -0.02150 -0.39640 0.00770 O6_1 0.62990 0.34980 0.36410 0.01010 O6_2 -0.62940 -0.33190 -0.36560 0.01090 O7_1 0.62320 0.81510 0.33360 0.00930 O7_2 -0.61880 -0.79880 -0.33470 0.01090 O8_1 0.42630 0.75210 0.50190 0.00710 O8_2 -0.42330 -0.73110 -0.49370 0.01190 O9_1 0.69050 0.02850 0.46130 0.00940 O9_2 -0.69080 -0.00650 -0.46350 0.01000 O10_1 0.60500 0.48400 0.23980 0.01210 O10_2 -0.59980 -0.46230 -0.24270 0.01090 O11_1 0.74660 0.92480 0.59770 0.01620 O11_2 -0.74670 -0.90710 -0.59820 0.01380 O12_1 0.40940 0.46610 0.39690 0.01070 O12_2 -0.40340 -0.41100 -0.39740 0.01540 O13_1 0.38960 -0.02750 0.32270 0.01810 O13_2 -0.38200 0.03420 -0.32120 0.01840 O14_1 0.73390 0.65130 0.71500 0.03530 O14_2 -0.72880 -0.65380 -0.71660 0.03310 H1o11_1 0.78910 0.98600 0.61200 0.01950 H1o11_2 -0.77400 -0.05200 -0.61000 0.01650 H1o9_1 0.69400 0.17100 0.49300 0.01120 H1o9_2 -0.69600 -0.18200 -0.47800 0.01200 H2o11_2 -0.73700 -0.83300 -0.64170 0.01650 H1o14_1 0.75200 0.49700 0.73500 0.04230 H1o1 0.50000 -0.07500 0.26500 0.01240 H1o13_1 0.39900 -0.18100 0.34800 0.02170 H2o13_1 0.37700 -0.06500 0.27560 0.02170 H1o5_2 -0.50700 0.13300 -0.37100 0.00920 H2o14_1 0.69100 0.65700 0.72900 0.04230 H2o14_2 -0.76050 -0.52300 -0.72300 0.03970 H1o13_2 -0.34940 0.05200 -0.35300 0.02210 H2o11_1 0.74300 0.75800 0.61900 0.01950 H2o13_2 -0.39300 0.20300 -0.30700 0.02210 H1o14_2 -0.68880 -0.56500 -0.71500 0.03970 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 Fe1 0.00570 0.00650 0.00990 0.00080 0.00182 -0.00040 Fe2_1 0.00780 0.00800 0.00980 0.00080 0.00110 0.00180 Fe2_2 0.00500 0.00630 0.00750 0.00010 0.00140 0.00060 Fe3_1 0.00870 0.00720 0.00540 0.00030 0.00140 0.00050 Fe3_2 0.00760 0.00780 0.00640 0.00040 0.00120 -0.00010 Fe4 0.00710 0.00830 0.01080 -0.00010 0.00020 0.00020 P1_1 0.00560 0.00450 0.00500 0.00100 0.00010 -0.00030 P1_2 0.00480 0.00440 0.00630 -0.00040 0.00110 -0.00020 P2_1 0.00740 0.00770 0.00700 -0.00020 -0.00090 0.00040 P2_2 0.00740 0.00640 0.00430 -0.00090 0.00050 -0.00120 O1 0.01790 0.00880 0.00480 0.00200 0.00390 0.00300 O2_1 0.00600 0.00940 0.01460 -0.00510 0.00140 -0.00160 O2_2 0.01100 0.01200 0.01200 0.00070 0.00290 -0.00270 O3_1 0.00490 0.00700 0.01070 -0.00010 0.00200 0.00360 O3_2 0.01100 0.00700 0.00880 0.00430 0.00150 0.00070 O4_1 0.00500 0.00900 0.01100 -0.00170 -0.00160 -0.00060 O4_2 0.00800 0.00260 0.01200 -0.00050 0.00310 0.00070 O5_1 0.00640 0.01700 0.00610 -0.00190 0.00240 0.00490 O5_2 0.00800 0.00640 0.00840 0.00170 -0.00080 -0.00110 O6_1 0.00900 0.00900 0.01160 -0.00290 -0.00220 0.00450 O6_2 0.01100 0.00800 0.01350 0.00190 0.00060 0.00540 O7_1 0.01100 0.00760 0.00910 -0.00370 0.00070 -0.00160 O7_2 0.01000 0.01000 0.01300 -0.00210 0.00350 0.00040 O8_1 0.00620 0.00230 0.01320 -0.00130 0.00400 -0.00170 O8_2 0.00800 0.00800 0.02000 0.00030 0.00060 0.00060 O9_1 0.01000 0.00480 0.01300 0.00050 0.00020 0.00210 O9_2 0.00700 0.00700 0.01500 0.00140 -0.00320 -0.00020 O10_1 0.01000 0.01700 0.00920 -0.00150 -0.00240 -0.00300 O10_2 0.01100 0.01800 0.00310 -0.00220 0.00050 -0.00150 O11_1 0.01600 0.01800 0.01500 -0.00240 0.00150 -0.00020 O11_2 0.01600 0.01600 0.00880 -0.00210 -0.00090 -0.00240 O12_1 0.01100 0.01500 0.00640 0.00290 0.00060 -0.00310 O12_2 0.01900 0.02200 0.00590 0.00490 0.00260 0.00060 O13_1 0.01900 0.01400 0.02100 -0.00240 -0.00050 -0.00370 O13_2 0.01800 0.01400 0.02400 -0.00610 0.00580 -0.00620 O14_1 0.01700 0.04700 0.04300 0.00000 0.00500 0.02100 O14_2 0.02200 0.04300 0.03400 -0.00200 0.00200 0.01300