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'
'Doln�cek 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