data_global _amcsd_formula_title 'Rb2.74(NH4)2.26Fe3O(SO4)6.7H2O' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 972 _journal_page_last 976 _publ_section_title ; Structure of a triclinic rubidium ammonium triaqua-u3-oxo-hexa-u-sulfato-triferrate(III) tetrahydrate, Rb2.74(NH4)2.26Fe3O(SO4)6.7H2O Note: x-coordinate of Wat26 changed by the author, March 2013 ; _database_code_amcsd 0010143 _chemical_formula_sum '(Rb2.74 N2.26) Fe3 S6 O32 H14' _cell_length_a 9.783 _cell_length_b 9.586 _cell_length_c 18.389 _cell_angle_alpha 95.30 _cell_angle_beta 93.19 _cell_angle_gamma 118.12 _cell_volume 1504.767 _exptl_crystal_density_diffrn 2.542 _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 RbA1 0.35916 0.72992 0.75793 0.73000 0.03078 NHA1 0.35916 0.72992 0.75793 0.27000 0.03078 RbA2 0.37172 0.70666 0.52236 0.58000 0.03318 NHA2 0.37172 0.70666 0.52236 0.42000 0.03318 RbA3 0.66819 0.89306 0.02417 0.57000 0.03407 NHA3 0.66819 0.89306 0.02417 0.43000 0.03407 RbA4 0.00416 0.24429 0.55361 0.53000 0.04344 NHA4 0.00416 0.24429 0.55361 0.47000 0.04344 RbA5 0.21773 0.52247 0.99352 0.33000 0.03990 NHA5 0.21773 0.52247 0.99352 0.67000 0.03990 Fe1 0.11033 0.63387 0.23449 1.00000 0.01406 Fe2 0.49355 0.76187 0.24105 1.00000 0.01343 Fe3 0.24965 0.38095 0.25322 1.00000 0.01229 S1 0.31758 0.87852 0.12749 1.00000 0.01672 S2 0.36355 0.93433 0.35230 1.00000 0.01545 S3 0.50115 0.48737 0.13360 1.00000 0.01659 S4 0.56483 0.57588 0.36289 1.00000 0.01634 S5 -0.04475 0.28788 0.13252 1.00000 0.01532 S6 0.01052 0.40212 0.36248 1.00000 0.01798 O1 0.17660 0.73110 0.13970 1.00000 0.02356 O2 0.44820 0.90560 0.18340 1.00000 0.02102 O3 0.29180 0.01580 0.13740 1.00000 0.03002 O4 0.35750 0.85530 0.05430 1.00000 0.02723 O5 0.22050 0.84330 0.29860 1.00000 0.02039 O6 0.48030 0.88260 0.33370 1.00000 0.02318 O7 0.42560 0.10280 0.34490 1.00000 0.02558 O8 0.32720 0.90400 0.42610 1.00000 0.03458 O9 0.50920 0.64710 0.14540 1.00000 0.02166 O10 0.41830 0.39510 0.19290 1.00000 0.01912 O11 0.65790 0.50500 0.14060 1.00000 0.02710 O12 0.41880 0.40800 0.06190 1.00000 0.03141 O13 0.60310 0.67650 0.30160 1.00000 0.01760 O14 0.40010 0.44680 0.34540 1.00000 0.02305 O15 0.66870 0.50790 0.36600 1.00000 0.03166 O16 0.57920 0.67300 0.43120 1.00000 0.03876 O17 0.09240 0.27600 0.16380 1.00000 0.02609 O18 -0.04140 0.43380 0.17040 1.00000 0.03103 O19 -0.18980 0.15210 0.14550 1.00000 0.02685 O20 -0.03730 0.29910 0.05490 1.00000 0.03686 O21 0.07880 0.31790 0.31780 1.00000 0.02330 O22 0.01480 0.53230 0.32300 1.00000 0.03445 O23 -0.15000 0.28970 0.36870 1.00000 0.03508 O24 0.09940 0.46920 0.43390 1.00000 0.05256 O25 0.28220 0.59120 0.24380 1.00000 0.01203 Wat26 -0.06750 0.69440 0.22580 1.00000 0.02964 Wat27 0.71870 0.93680 0.23750 1.00000 0.03166 Wat28 0.22050 0.15090 0.25960 1.00000 0.01887 Wat29 0.05010 0.06690 0.67600 1.00000 0.04129 Wat30 0.20140 0.98920 0.57440 1.00000 0.04433 Wat31 0.18470 0.18280 0.44380 1.00000 0.07878 Wat32 0.05850 0.13260 0.93540 1.00000 0.14071