data_global _chemical_name_mineral 'Frondelite' loop_ _publ_author_name 'Redhammer G J' 'Roth G' 'Tippelt G' 'Bernroider M' 'Lottermoser W' 'Amthauer G' 'Hochleitner R' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 62 _journal_year 2006 _journal_page_first i24 _journal_page_last i28 _publ_section_title ; Manganoan rockbridgeite Fe4.32Mn0.62Zn0.06(PO4)3(OH)5: structure analysis and 57Fe Mossbauer spectroscopy ; _database_code_amcsd 0017679 _chemical_compound_source 'Hagendorf pegmatite, Bavaria, Germany' _chemical_formula_sum 'Fe4.32 Mn.62 Zn.06 P3 O17 H5' _cell_length_a 5.1761 _cell_length_b 13.9774 _cell_length_c 16.8689 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1220.438 _exptl_crystal_density_diffrn 3.533 _symmetry_space_group_name_H-M 'C m c m' 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' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.00000 0.00000 0.00000 1.00000 0.01130 Fe2 0.00000 0.06813 0.15645 0.66000 0.01650 Mn2 0.00000 0.06813 0.15645 0.31000 0.01650 Zn2 0.00000 0.06813 0.15645 0.03000 0.01650 Fe3 0.23050 0.32125 0.13886 0.50000 0.00930 P1 0.50000 0.14322 0.04337 1.00000 0.00980 P2 0.00000 0.48232 0.25000 1.00000 0.01200 O1 0.24380 0.54560 0.25000 1.00000 0.02090 O2 0.25720 0.08110 0.05719 1.00000 0.01430 O-h3 0.37930 0.31270 0.25000 0.50000 0.01400 O4 0.50000 0.18220 -0.04010 1.00000 0.02290 O-H5 0.00000 0.21750 0.17600 1.00000 0.02150 O-h6 0.50000 0.42330 0.10450 1.00000 0.01360 O7 0.00000 0.42040 0.17480 1.00000 0.01590 O8 0.50000 0.22200 0.10680 1.00000 0.01150 H3 0.50000 0.24300 0.25000 1.00000 0.05000 H6 0.50000 0.40450 0.06500 1.00000 0.07000 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 0.01250 0.01040 0.01100 0.00000 0.00000 -0.00030 Fe2 0.02400 0.01340 0.01220 0.00000 0.00000 -0.00030 Mn2 0.02400 0.01340 0.01220 0.00000 0.00000 -0.00030 Zn2 0.02400 0.01340 0.01220 0.00000 0.00000 -0.00030 Fe3 0.01090 0.00920 0.00770 0.00200 -0.00020 -0.00090 P1 0.01430 0.00830 0.00680 0.00000 0.00000 -0.00080 P2 0.01600 0.01040 0.00950 0.00000 0.00000 0.00000 O1 0.02600 0.02000 0.01700 -0.00900 0.00000 0.00000 O2 0.01340 0.01410 0.01540 -0.00460 -0.00110 -0.00320 O-h3 0.01400 0.01800 0.00900 0.00400 0.00000 0.00000 O4 0.04300 0.01600 0.00900 0.00000 0.00000 0.00260 O-H5 0.04100 0.01300 0.01000 0.00000 0.00000 0.00150 O-h6 0.01600 0.00900 0.01600 0.00000 0.00000 0.00140 O7 0.02200 0.01700 0.00890 0.00000 0.00000 -0.00200 O8 0.01400 0.01000 0.01100 0.00000 0.00000 -0.00170