data_global _chemical_name_mineral 'Kidwellite' loop_ _publ_author_name 'Kolitsch U' _journal_name_full 'Mineralogical Magazine' _journal_volume 68 _journal_year 2004 _journal_page_first 147 _journal_page_last 165 _publ_section_title ; The crystal structures of kidwellite and 'laubmannite', two complex fibrous iron phosphates ; _database_code_amcsd 0014570 _chemical_compound_source 'Clara mine, Black Forest, Germany' _chemical_formula_sum 'Na Fe9 (P5.524 As.476) Cu.356 O38 H17' _cell_length_a 20.117 _cell_length_b 5.185 _cell_length_c 13.978 _cell_angle_alpha 90 _cell_angle_beta 107.07 _cell_angle_gamma 90 _cell_volume 1393.769 _exptl_crystal_density_diffrn 3.289 _symmetry_space_group_name_H-M 'P 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,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_occupancy _atom_site_U_iso_or_equiv Na 0.00000 0.18070 0.75000 1.00000 0.04960 Fe1 -0.31930 -0.25420 0.19789 1.00000 0.00800 Fe2 -0.17514 -0.24010 0.18336 1.00000 0.00880 Fe3 -0.43127 -0.00410 0.96833 1.00000 0.01510 Fe4 -0.19236 -0.01450 0.92828 1.00000 0.01310 Fe5 0.00000 0.00000 0.00000 1.00000 0.01450 P1 -0.27367 0.24320 0.07103 0.85700 0.00880 As1 -0.27367 0.24320 0.07103 0.14300 0.00880 P2 -0.10006 -0.73850 0.29965 0.93600 0.00950 As2 -0.10006 -0.73850 0.29965 0.06400 0.00950 P3 -0.35088 -0.23920 0.81893 0.96900 0.00900 As3 -0.35088 -0.23920 0.81893 0.03100 0.00900 CuM1 0.00000 0.50000 0.00000 0.07400 0.01800 CuM2 -0.43160 0.50900 0.96720 0.06700 0.02000 CuM3 -0.19430 0.51500 0.92660 0.07400 0.01600 O1 -0.35060 0.24070 0.00910 1.00000 0.01500 O2 -0.22180 0.25280 0.00890 1.00000 0.01160 O3 -0.25890 -0.00840 0.13720 1.00000 0.01140 O4 -0.25750 -0.51380 0.14250 1.00000 0.01070 O5 -0.10000 -0.48050 0.24560 1.00000 0.01780 O6 0.02900 0.22770 0.12130 1.00000 0.02280 O7 -0.15910 -0.26680 0.84890 1.00000 0.01290 O8 -0.11040 0.03810 0.22270 1.00000 0.02230 O9 -0.28130 -0.18970 0.89540 1.00000 0.02260 O10 -0.35500 -0.49540 0.27080 1.00000 0.02040 O11 -0.40980 -0.22320 0.86780 1.00000 0.01420 O12 -0.36420 0.03680 0.23400 1.00000 0.01790 O-H13 -0.39160 -0.27330 0.06970 1.00000 0.01110 O-H14 -0.16240 -0.26580 0.04850 1.00000 0.01120 O-H15 -0.21890 -0.24100 0.30530 1.00000 0.01070 O-H16 -0.47290 0.17090 0.06670 1.00000 0.02180 Wat17 -0.47670 0.28420 0.86140 1.00000 0.02500 O-H18 -0.09550 0.14000 0.97620 1.00000 0.02100 O-H19 0.02780 0.28560 0.91850 0.50000 0.02360 Wat19 0.02780 0.28560 0.91850 0.50000 0.02360 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 0.03300 0.08800 0.02900 0.00000 0.01200 0.00000 Fe1 0.00790 0.00750 0.00940 -0.00040 0.00370 0.00000 Fe2 0.00870 0.00940 0.00910 0.00100 0.00390 0.00120 Fe3 0.01510 0.01540 0.01500 0.00160 0.00500 -0.00060 Fe4 0.01250 0.01400 0.01360 0.00070 0.00480 -0.00080 Fe5 0.01240 0.01550 0.01530 -0.00100 0.00350 -0.00180 P1 0.00910 0.00870 0.00960 -0.00020 0.00430 -0.00010 As1 0.00910 0.00870 0.00960 -0.00020 0.00430 -0.00010 P2 0.00960 0.00940 0.00970 0.00050 0.00330 0.00100 As2 0.00960 0.00940 0.00970 0.00050 0.00330 0.00100 P3 0.00810 0.01050 0.00940 -0.00160 0.00430 -0.00120 As3 0.00810 0.01050 0.00940 -0.00160 0.00430 -0.00120 O1 0.01400 0.01400 0.01600 -0.00100 0.00500 0.00100 O2 0.01100 0.01100 0.01400 0.00300 0.00500 0.00000 O3 0.01000 0.01000 0.01500 0.00400 0.00600 0.00700 O4 0.00700 0.01100 0.01500 0.00300 0.00400 0.00000 O5 0.01100 0.02200 0.02200 0.00400 0.00800 0.01100 O6 0.01400 0.03300 0.02000 -0.00100 0.00200 -0.01200 O7 0.01100 0.01400 0.01400 0.00100 0.00500 -0.00500 O8 0.02000 0.02300 0.02900 -0.00700 0.01400 -0.01100 O9 0.01100 0.02900 0.02500 -0.00800 0.00000 -0.00200 O10 0.01900 0.01600 0.03000 0.00200 0.01400 0.00800 O11 0.01300 0.02100 0.01100 0.00200 0.00700 -0.00400 O12 0.01800 0.01400 0.02100 0.00200 0.00700 -0.00900 O-H13 0.01000 0.01400 0.00600 -0.00100 -0.00200 0.00100 O-H14 0.01100 0.01200 0.01000 0.00000 0.00300 0.00200 O-H15 0.01600 0.01000 0.00600 0.00100 0.00300 0.00000 O-H16 0.01700 0.02800 0.02600 -0.00100 0.01400 0.00200 Wat17 0.02400 0.02600 0.02200 0.00000 0.00100 0.01000 O-H18 0.01400 0.01700 0.03000 0.00300 0.00400 0.00100 O-H19 0.02400 0.03100 0.02100 0.00600 0.01500 0.00900 Wat19 0.02400 0.03100 0.02100 0.00600 0.01500 0.00900