data_calciteAqSource _audit_creation_date 2019-09-23 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic # Submission details _publ_contact_author_address University of Michigan _publ_contact_author_name Benjamin Gebarski and Udo Becker _publ_section_journal Geochimica et cosmochimica acta _publ_section_title Quantum-Mechanical Determination of the Incorporation of Pentavalent Plutonium into Carbonate and Sulfate Minerals loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 5.1251 _cell_length_b 5.0645 _cell_length_c 19.3339 _cell_angle_alpha 91.6566 _cell_angle_beta 88.7941 _cell_angle_gamma 120.2282 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Ca1 Ca 0.00103 0.00594 0.00712 0.00000 Uiso 1.00 Ca2 Ca 0.67550 0.31893 0.30763 0.00000 Uiso 1.00 Pu3 Pu 0.28546 0.62115 0.60635 0.00000 Uiso 1.00 Ca4 Ca 0.00734 0.03672 0.45831 0.00000 Uiso 1.00 Ca5 Ca 0.73577 0.32872 0.85401 0.00000 Uiso 1.00 Ca6 Ca 0.37687 0.69712 0.15856 0.00000 Uiso 1.00 C7 C 0.00535 0.01899 0.23675 0.00000 Uiso 1.00 C8 C 0.58425 0.23671 0.57996 0.00000 Uiso 1.00 C9 C 0.38714 0.71058 0.93329 0.00000 Uiso 1.00 C10 C 0.03293 -0.04474 0.78402 0.00000 Uiso 1.00 C11 C 0.69109 0.37956 0.08556 0.00000 Uiso 1.00 C12 C 0.31893 0.67872 0.38519 0.00000 Uiso 1.00 O13 O 0.25491 0.01421 0.23282 0.00000 Uiso 1.00 O14 O 0.76703 0.13796 0.56835 0.00000 Uiso 1.00 O15 O 0.62897 0.71672 0.90697 0.00000 Uiso 1.00 O16 O -0.00532 0.25767 0.21860 0.00000 Uiso 1.00 O17 O 0.66869 0.48257 0.61557 0.00000 Uiso 1.00 O18 O 0.41500 0.96711 0.95483 0.00000 Uiso 1.00 O19 O 0.75578 0.78777 0.25914 0.00000 Uiso 1.00 O20 O 0.30736 0.07050 0.55921 0.00000 Uiso 1.00 O21 O 0.13197 0.45869 0.93892 0.00000 Uiso 1.00 O22 O 1.01784 0.18805 0.77132 0.00000 Uiso 1.00 O23 O 0.45522 0.39124 0.06589 0.00000 Uiso 1.00 O24 O 0.06172 0.67174 0.38681 0.00000 Uiso 1.00 O25 O -0.18163 0.67740 0.75487 0.00000 Uiso 1.00 O26 O 0.69290 0.12766 0.08732 0.00000 Uiso 1.00 O27 O 0.32088 0.43198 0.36676 0.00000 Uiso 1.00 O28 O 0.21781 -0.06671 0.82230 0.00000 Uiso 1.00 O29 O 0.92733 0.63862 0.10432 0.00000 Uiso 1.00 O30 O 0.56065 0.93315 0.40217 0.00000 Uiso 1.00 O31 O 0.35649 0.73997 0.69645 0.00000 Uiso 1.00 O32 O 0.26130 0.53797 0.51156 0.00000 Uiso 1.00 H33 H 0.67069 0.71363 0.73103 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C7 O13 1.292 . S C7 O16 1.296 . S C7 O19 1.301 1_445 D C8 O14 1.278 . S C8 O17 1.278 . S C8 O20 1.298 . D C9 O15 1.316 . S C9 O18 1.291 . S C9 O21 1.293 . D C10 O22 1.251 1_455 S C10 O25 1.389 1_545 S C10 O28 1.264 . D C11 O23 1.305 . S C11 O26 1.282 . S C11 O29 1.308 . D C12 O24 1.300 . S C12 O27 1.294 . S C12 O30 1.299 . D O17 H33 2.488 . S O19 C7 1.301 1_665 D O22 C10 1.251 1_655 S O25 C10 1.389 1_565 S