data_global _chemical_name_mineral 'Parascorodite' loop_ _publ_author_name 'Perchiazzi N' 'Ondrus P' 'Skala R' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 1003 _journal_page_last 1007 _publ_section_title ; Ab initio X-ray powder structure determination of parascorodite, Fe(H2O)2AsO4 ; _database_code_amcsd 0007087 _chemical_formula_sum 'Fe (O6 As) H4' _cell_length_a 8.9232 _cell_length_b 8.9232 _cell_length_c 9.9296 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 684.705 _exptl_crystal_density_diffrn 3.358 _symmetry_space_group_name_H-M 'P -3 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,-x+y,-z' '-x,-x+y,1/2-z' '-x+y,-x,z' '-x+y,y,1/2+z' '-x,-y,-z' 'y,x,1/2-z' '-y,x-y,z' 'x,x-y,1/2+z' 'x-y,x,-z' 'x-y,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.33333 0.66667 0.30700 0.05600 Fe2 0.00000 0.00000 0.00000 0.03800 Wat 0.86150 0.50460 0.06420 0.01400 As1 0.27350 0.00000 0.25000 0.02000 O1 0.46210 0.16640 0.29990 0.01200 O2 0.21360 0.06950 0.11750 0.01700 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 0.05800 0.05800 0.05100 0.02900 0.00000 0.00000 Fe2 0.04800 0.04800 0.01700 0.02400 0.00000 0.00000 As1 0.01900 0.02100 0.01700 0.01000 -0.00010 -0.00030