data_global _chemical_name_mineral 'Erythrosiderite' loop_ _publ_author_name 'Schultz A J' 'Carlin R L' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 51 _journal_year 1995 _journal_page_first 43 _journal_page_last 47 _publ_section_title ; Single-crystal pulsed neutron diffraction structure of the antiferromagnet K2[FeCl5(H2O)] with and without applied pressure Sample: P = .14 GPa Sample: T = 15 K ; _database_code_amcsd 0010300 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K2 Fe Cl5 O H2' _cell_length_a 13.391 _cell_length_b 9.648 _cell_length_c 6.942 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 896.881 _exptl_crystal_density_diffrn 2.439 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.35440 0.00250 0.85170 Fe 0.11500 0.25000 0.80570 Cl1 0.22020 0.25000 0.07850 Cl2 0.25270 0.25000 0.60210 Cl3 0.00570 0.25000 0.53200 Cl4 0.10489 0.00392 0.81450 O -0.00810 0.25000 0.98570 H -0.03560 0.33110 0.04520 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 K 0.00710 0.00830 0.00870 -0.00050 -0.00100 0.00150 Fe 0.00420 0.00470 0.00600 0.00000 0.00030 0.00000 Cl1 0.00640 0.00910 0.00590 0.00000 -0.00160 0.00000 Cl2 0.00430 0.00830 0.00580 0.00000 0.00120 0.00000 Cl3 0.00730 0.00760 0.00650 0.00000 -0.00060 0.00000 Cl4 0.00800 0.00560 0.00810 0.00000 0.00210 0.00030 O 0.00970 0.00760 0.01080 0.00000 0.00480 0.00000 H 0.03100 0.01900 0.03500 0.00600 0.00900 -0.00800