data_global _amcsd_formula_title 'Rb2Cu(Cr2O7)2*2H2O' loop_ _publ_author_name 'Kolitsch U' 'Fleck M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 471 _journal_page_last 482 _publ_section_title ; Third update on compounds with krohnkite-type chains: the crystal structure of wendwilsonite [Ca2Mg(AsO4)2*2H2O] and the new triclinic structure types of synthetic AgSc(CrO4)2*2H2O and M2Cu(Cr2O7)2*2H2O (M = Rb, Cs) ; _database_code_amcsd 0007160 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Rb2 Cu Cr4 O16 H4' _cell_length_a 7.272 _cell_length_b 7.648 _cell_length_c 7.772 _cell_angle_alpha 91.89 _cell_angle_beta 99.72 _cell_angle_gamma 115.79 _cell_volume 380.839 _exptl_crystal_density_diffrn 3.063 _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_U_iso_or_equiv Rb 0.27681 0.74673 0.17355 0.02944 Cu 0.00000 0.00000 0.50000 0.01894 Cr1 0.24356 0.47662 0.66873 0.01863 Cr2 0.29716 0.24535 0.14819 0.01957 O1 0.27150 0.55670 0.48380 0.04440 O2 0.15690 0.59710 0.77710 0.03400 O3 0.07800 0.24170 0.64420 0.02700 O4 0.51090 0.48590 0.21250 0.02430 O5 0.09850 0.27440 0.06050 0.03790 O6 0.25540 0.13130 0.32010 0.03230 O7 0.35450 0.12200 0.01000 0.02910 Ow8 0.20290 -0.04520 0.67130 0.02530 H1 0.32200 0.03600 0.65300 0.08000 H2 0.23100 0.01000 0.78000 0.06600 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 Rb 0.03086 0.03187 0.02977 0.01610 0.00945 0.01158 Cu 0.02160 0.01492 0.01746 0.00713 0.00022 -0.00175 Cr1 0.02098 0.01571 0.01814 0.00776 0.00259 0.00167 Cr2 0.01807 0.01995 0.01954 0.00766 0.00345 0.00146 O1 0.04730 0.05560 0.02740 0.01970 0.00700 0.01960 O2 0.03280 0.02550 0.04660 0.01680 0.00690 -0.00540 O3 0.02980 0.01540 0.02860 0.00520 0.00280 -0.00460 O4 0.02240 0.01960 0.02890 0.00840 0.00230 0.00430 O5 0.02650 0.04670 0.04110 0.01980 -0.00040 -0.00020 O6 0.03540 0.02990 0.02800 0.00900 0.01230 0.00900