data_global _chemical_name_mineral 'Roubaultite' loop_ _publ_author_name 'Ginderow D' 'Cesbron F' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 41 _journal_year 1985 _journal_page_first 654 _journal_page_last 657 _publ_section_title ; Structure de la roubaultite, Cu2(UO2)3(CO3)2O2(OH)2(H2O)4 Note: anisoB's from ICSD ; _database_code_amcsd 0010005 _chemical_compound_source 'Shinkolobwe, Province du Shaba, Zaire' _chemical_formula_sum 'Cu2 U3 C2 O20 H10' _cell_length_a 7.767 _cell_length_b 6.924 _cell_length_c 7.850 _cell_angle_alpha 92.16 _cell_angle_beta 90.89 _cell_angle_gamma 93.48 _cell_volume 421.018 _exptl_crystal_density_diffrn 4.714 _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 Cu 0.49940 0.26040 0.49290 0.01393 U1 0.00000 0.00000 0.00000 0.01026 U2 0.13770 0.51790 0.19470 0.00887 C 0.23050 0.02840 0.31340 0.01267 O1 0.18840 -0.00060 0.86490 0.02406 O2 0.33320 0.53750 0.07210 0.02280 O3 -0.04770 0.50100 0.32410 0.02153 O4 0.16590 -0.13140 0.24800 0.02280 O5 0.00300 0.31430 0.99770 0.01900 O6 0.18390 0.17890 0.24060 0.02786 O7 0.34110 0.03450 0.44090 0.01520 O8 0.32190 0.54120 0.43910 0.01393 O9 0.40750 0.27890 0.72610 0.02280 O10 0.42100 0.74700 0.74760 0.02406 H1 0.23500 0.44800 0.50300 0.04179 H2 0.35400 0.20800 0.77900 0.03673 H3 0.48100 0.33300 0.81200 0.01900 H4 0.40300 0.66300 0.80000 0.02786 H5 0.32100 0.83100 0.73900 0.04939 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 Cu 0.01918 0.01111 0.01060 -0.00461 -0.00370 -0.00329 U1 0.01522 0.00532 0.01028 -0.00054 -0.00431 -0.00137 U2 0.01248 0.00628 0.00779 -0.00054 -0.00400 -0.00137 C 0.01765 0.00846 0.01340 -0.00353 -0.00893 -0.00604 O1 0.03074 0.01667 0.02462 -0.00407 0.00339 -0.00192 O2 0.01492 0.03624 0.01621 0.00081 -0.00062 -0.00686 O3 0.01918 0.03020 0.01621 -0.00136 0.00277 -0.00027 O4 0.03988 0.00000 0.02805 -0.00488 -0.01417 -0.00247 O5 0.02679 0.01740 0.01589 -0.01410 -0.00585 -0.00192 O6 0.04079 0.01474 0.02649 0.00380 -0.02618 -0.00220 O7 0.01583 0.01377 0.01714 -0.00434 -0.01201 -0.00027 O8 0.01157 0.02005 0.01028 -0.00542 0.00000 0.00000 O9 0.02800 0.02609 0.01371 -0.01139 0.00000 -0.00521 O10 0.03196 0.02392 0.01652 -0.00054 -0.00092 -0.00027