data_global _chemical_name_mineral 'Barbosalite' loop_ _publ_author_name 'Redhammer G J' 'Tippelt G' 'Roth G' 'Lottermoser W' 'Amthauer G' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 27 _journal_year 2000 _journal_page_first 419 _journal_page_last 429 _publ_section_title ; Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2 between 80 K and 300 K Sample: T = 298 K ; _database_code_amcsd 0008412 _chemical_formula_sum 'P2 Fe3 O10 H2' _cell_length_a 7.3294 _cell_length_b 7.4921 _cell_length_c 7.4148 _cell_angle_alpha 90 _cell_angle_beta 118.43 _cell_angle_gamma 90 _cell_volume 358.061 _exptl_crystal_density_diffrn 3.631 _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 P 0.99730 0.61470 0.24400 0.00300 Fe2+ 0.00000 0.00000 0.00000 0.00600 Fe3+ 0.27570 0.73180 0.00690 0.00400 O1 0.80460 0.50370 0.10930 0.00900 O2 0.94940 0.73790 0.37900 0.01000 O3 0.17940 0.48800 0.37490 0.00700 O5 0.06420 0.73150 0.11380 0.00800 O6 0.52310 0.63490 0.26040 0.00600 H 0.56600 0.56800 0.26000 0.02200 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 P 0.00200 0.00300 0.00300 0.00000 0.00200 0.00000 Fe2+ 0.00400 0.00600 0.00600 0.00000 0.00200 -0.00100 Fe3+ 0.00300 0.00400 0.00400 -0.00100 0.00200 0.00000 O1 0.00500 0.00700 0.01200 -0.00100 0.00200 -0.00200 O2 0.00900 0.01300 0.01100 -0.00200 0.00900 -0.00500 O3 0.00400 0.00600 0.01000 0.00100 0.00100 0.00400 O5 0.01000 0.00700 0.01200 0.00300 0.01000 0.00300 O6 0.00500 0.00700 0.00400 0.00200 0.00200 -0.00100