data_Schw2 _publ_requested_journal American Mineralogist _publ_contact_author_name 'A. Fernandez-Martinez' _publ_contact_author_address ;Institut Laue-Langevin 6 rue Jules Horowitz, B.P. 156 38042 Grenoble Cedex 9 France ; _publ_contact_author_email AFernandez-Martinez@lbl.gov _publ_contact_author_phone 510-486-7824 _audit_creation_method 'Created with Materials Studio' _audit_creation_date 2010-26-02 _audit_update_record 2010-26-02 _chemical_name_systematic 'Iron oxyhydroxysulfate' _chemical_formula_structural 'Fe16 O30 (SO4)4 H20' _chemical_formula_sum 'H10 O23 S2 Fe8' _chemical_name_mineral Schwertmannite _chemical_formula_weight 888.96 _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting monoclinic _diffrn_radiation_probe X-ray _diffrn_radiation_type monochromatic _diffrn_radiation_wavelength 0.14252(1) _diffrn_source synchrotron _diffrn_source_type 'ESRF Beamline ID15' loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 10.862(4) _cell_length_b 6.031(4) _cell_length_c 10.471(7) _cell_angle_alpha 90.0 _cell_angle_beta 92.5(3) _cell_angle_gamma 90.0 _cell_volume 685.3(4) loop_ _atom_type_symbol _atom_type_oxidation_number Fe3+ 3 S6+ 6 O2- -2 H1+ 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_occupancy Fe1 Fe 0.345(1) 0.00 0.122(3) 0.003(2) 1.00 Fe2 Fe 0.150(6) 0.00 0.626(9) 0.003(2) 1.00 O1 O 0.288(3) 0.00 0.307(4) 0.009(6) 1.00 O2 O 0.052(1) 0.00 0.334(5) 0.009(6) 1.00 O3 O 0.334(5) 0.00 0.67(1) 0.009(6) 1.00 O4 O 0.324(1) 0.00 0.929(3) 0.009(6) 1.00 Fe3 Fe 0.883(7) 0.25 0.560(2) 0.003(2) 1.00 Fe4 Fe 0.710(2) 0.25 0.054(9) 0.003(2) 1.00 O5 O 0.786(2) 0.25 0.756(2) 0.009(6) 1.00 O6 O 0.541(5) 0.25 0.782(4) 0.009(6) 1.00 O7 O 0.866(6) 0.25 0.126(3) 0.009(6) 1.00 O8 O 0.822(3) 0.25 0.378(1) 0.009(6) 1.00 Fe5 Fe 0.688(6) 0.00 0.770(1) 0.003(2) 1.00 Fe6 Fe 0.897(3) 0.00 0.266(5) 0.003(2) 1.00 O9 O 0.709(7) 0.00 0.590(1) 0.009(6) 1.00 O10 O 0.964(8) 0.00 0.563(9) 0.009(6) 1.00 O11 O 0.690(2) 0.00 0.208(5) 0.009(6) 1.00 O12 O 0.691(2) 0.00 0.959(9) 0.009(6) 1.00 Fe7 Fe 0.158(7) 0.25 0.323(8) 0.003(2) 1.00 Fe8 Fe 0.338(4) 0.25 0.835(8) 0.003(2) 1.00 O13 O 0.211(2) 0.25 0.141(3) 0.009(6) 1.00 O14 O 0.455(7) 0.25 0.115(1) 0.009(6) 1.00 O15 O 0.164(2) 0.25 0.777(7) 0.009(6) 1.00 O16 O 0.174(6) 0.25 0.519(4) 0.009(6) 1.00 Fe9 Fe 0.328(5) 0.50 0.117(1) 0.003(2) 1.00 Fe10 Fe 0.155(9) 0.50 0.624(1) 0.003(2) 1.00 O17 O 0.287(6) 0.50 0.307(4) 0.009(6) 1.00 O18 O 0.042(6) 0.50 0.333(6) 0.009(6) 1.00 O19 O 0.335(5) 0.50 0.671(3) 0.009(6) 1.00 O20 O 0.324(2) 0.50 0.929(3) 0.009(6) 1.00 Fe11 Fe 0.841(3) 0.75 0.554(3) 0.003(2) 1.00 Fe12 Fe 0.845(1) 0.75 0.956(6) 0.003(2) 1.00 O21 O 0.786(1) 0.75 0.765(7) 0.009(6) 1.00 O22 O 0.541(5) 0.75 0.782(4) 0.009(6) 1.00 O23 O 0.854(2) 0.75 0.138(2) 0.009(6) 1.00 O24 O 0.822(6) 0.75 0.378(1) 0.009(6) 1.00 Fe13 Fe 0.668(5) 0.50 0.771(1) 0.003(2) 1.00 Fe14 Fe 0.867(8) 0.50 0.271(7) 0.003(2) 1.00 O25 O 0.709(8) 0.50 0.590(1) 0.009(6) 1.00 O26 O 0.964(6) 0.50 0.563(6) 0.009(6) 1.00 O27 O 0.691(5) 0.50 0.959(9) 0.009(6) 1.00 Fe15 Fe 0.147(4) 0.75 0.322(1) 0.003(2) 1.00 Fe16 Fe 0.353(3) 0.75 0.821(1) 0.003(2) 1.00 O28 O 0.211(4) 0.75 0.141(3) 0.009(6) 1.00 O29 O 0.455(2) 0.75 0.115(1) 0.009(6) 1.00 O30 O 0.164(1) 0.75 0.777(7) 0.009(6) 1.00 O31 O 0.174(7) 0.75 0.519(4) 0.009(6) 1.00 O32 O 0.969(5) 0.50 0.958(5) 0.009(6) 1.00 O33 O 0.969(8) 0.00 0.958(5) 0.009(6) 1.00 O34 O 0.690(6) 0.50 0.213(6) 0.009(6) 1.00 #Positions of 20 elements of H are undetermined #Positions of 12 elements of O are undetermined #Positions of 4 elements of S are undetermined #End of data_Schw2