data_global _chemical_name_mineral 'Kapundaite' loop_ _publ_author_name 'Mills S J' 'Birch W D' 'Kampf A R' 'Christy A G' 'Pluth J J' 'Pring A' 'Raudsepp M' 'Chen Y S' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 754 _journal_page_last 760 _publ_section_title ; Kapundaite, (Na,Ca)2Fe3+4(PO4)4(OH)3*5H2O, a new phosphate species from Toms quarry, South Australia: Description and structural relationship to melonjosephite ; _database_code_amcsd 0018799 _chemical_compound_source 'Toms quarry, South Australia' _chemical_formula_sum '(Na.67 Ca.33) Fe2 P2 O12 H7' _cell_length_a 6.317 _cell_length_b 7.698 _cell_length_c 9.768 _cell_angle_alpha 105.53 _cell_angle_beta 99.24 _cell_angle_gamma 90.09 _cell_volume 451.224 _exptl_crystal_density_diffrn 2.954 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 Na 0.43900 0.71840 0.42980 0.67000 0.05600 Ca 0.43900 0.71840 0.42980 0.33000 0.05600 Fe1 0.50000 0.00000 0.00000 1.00000 0.01300 Fe2 0.00000 0.00000 0.00000 1.00000 0.01700 Fe3 0.79760 0.69720 0.17300 1.00000 0.02400 P1 0.17700 0.87850 0.71180 1.00000 0.01500 P2 0.27800 0.68680 0.10020 1.00000 0.02100 O1 0.83200 0.94000 0.32300 1.00000 0.02100 O2 0.15700 0.72300 0.57200 1.00000 0.02300 O3 0.01100 0.14300 0.20400 1.00000 0.03400 O4 0.41400 0.86100 0.80200 1.00000 0.04600 O5 0.48200 0.68600 0.19100 1.00000 0.01900 O6 0.11400 0.68300 0.19500 1.00000 0.02000 O7 0.77100 0.46300 0.03800 1.00000 0.02400 O8 0.26200 0.87100 0.05900 1.00000 0.01700 O-H 0.24200 0.16500 0.97600 1.00000 0.02700 Wat1 0.83100 0.61100 0.37200 1.00000 0.03500 Wat2 0.35100 0.39400 0.34900 1.00000 0.05000 Wat3 0.66900 0.97900 0.58400 1.00000 0.06000 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 Na 0.12000 0.01600 0.02800 0.00400 0.00900 0.00800 Ca 0.12000 0.01600 0.02800 0.00400 0.00900 0.00800 Fe1 0.02000 0.01800 0.00400 -0.00900 0.00200 0.00300 Fe2 0.03000 0.01700 0.00300 0.00300 0.00200 0.00400 Fe3 0.02000 0.01600 0.03300 -0.00300 0.01000 0.00300 P1 0.01000 0.01300 0.02600 0.00500 0.00900 0.00500 P2 0.02000 0.01200 0.03300 0.00200 0.00600 0.01000 O1 0.02000 0.02000 0.02400 -0.01000 -0.00300 0.00800 O2 0.03000 0.01500 0.02800 0.00100 0.01400 -0.00100 O3 0.06000 0.01900 0.02900 0.00200 0.01800 0.00700 O4 0.09000 0.01900 0.02600 -0.02500 -0.00700 0.00400 O8 0.01000 0.01800 0.03100 0.00200 0.00900 0.01200 O-H 0.03000 0.02900 0.02700 -0.01300 -0.00300 0.01300 Wat1 0.07000 0.02400 0.02300 0.00200 0.00700 0.01900 Wat2 0.08000 0.04400 0.03600 -0.02000 0.00500 0.00400 Wat3 0.11000 0.01100 0.05400 0.02000 0.00500 0.01300