data_calciteSolidSource _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 5.0880 _cell_length_b 5.1278 _cell_length_c 20.0435 _cell_angle_alpha 94.1179 _cell_angle_beta 86.3624 _cell_angle_gamma 121.2229 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 0.02022 0.00595 0.00920 0.00000 Uiso 1.00 Ca2 Ca 0.66675 0.38728 0.29578 0.00000 Uiso 1.00 Pu3 Pu 0.34287 0.59597 0.59416 0.00000 Uiso 1.00 Ca4 Ca -0.01925 0.10044 0.43953 0.00000 Uiso 1.00 Ca5 Ca 0.68160 0.29571 0.86624 0.00000 Uiso 1.00 Ca6 Ca 0.34423 0.69483 0.15282 0.00000 Uiso 1.00 C7 C -0.00266 0.03566 0.22832 0.00000 Uiso 1.00 C8 C 0.67032 0.26061 0.57969 0.00000 Uiso 1.00 C9 C 0.36430 0.65862 0.94404 0.00000 Uiso 1.00 C10 C -0.03505 -0.08751 0.79896 0.00000 Uiso 1.00 C11 C 0.68742 0.35746 0.08591 0.00000 Uiso 1.00 C12 C 0.30544 0.73316 0.37211 0.00000 Uiso 1.00 O13 O 0.25051 0.03151 0.23077 0.00000 Uiso 1.00 O14 O 0.81730 0.11453 0.56490 0.00000 Uiso 1.00 O15 O 0.61285 0.64209 0.93954 0.00000 Uiso 1.00 O16 O 0.00472 0.29167 0.22583 0.00000 Uiso 1.00 O17 O 0.82419 0.55349 0.58752 0.00000 Uiso 1.00 O18 O 0.39243 0.92521 0.95131 0.00000 Uiso 1.00 O19 O 0.73414 0.78002 0.22941 0.00000 Uiso 1.00 O20 O 0.37567 0.10780 0.58673 0.00000 Uiso 1.00 O21 O 0.09588 0.41022 0.94224 0.00000 Uiso 1.00 O22 O 0.93771 0.13942 0.79113 0.00000 Uiso 1.00 O23 O 0.42436 0.34270 0.08493 0.00000 Uiso 1.00 O24 O 0.04467 0.72649 0.38044 0.00000 Uiso 1.00 O25 O -0.27843 0.62533 0.78016 0.00000 Uiso 1.00 O26 O 0.69779 0.11009 0.08806 0.00000 Uiso 1.00 O27 O 0.30127 0.47995 0.35999 0.00000 Uiso 1.00 O28 O 0.18205 -0.09354 0.82464 0.00000 Uiso 1.00 O29 O 0.94126 0.62221 0.08590 0.00000 Uiso 1.00 O30 O 0.56266 0.99569 0.37591 0.00000 Uiso 1.00 O31 O 0.35053 0.64500 0.69035 0.00000 Uiso 1.00 O32 O 0.36050 0.54506 0.49487 0.00000 Uiso 1.00 H33 H 0.56592 0.64282 0.75584 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 1.303 . S C7 O16 1.298 . S C7 O19 1.301 1_445 D C8 O14 1.315 . S C8 O17 1.287 . S C8 O20 1.286 . D C9 O15 1.308 . S C9 O18 1.297 . S C9 O21 1.298 . D C10 O22 1.263 1_455 S C10 O25 1.390 1_545 S C10 O28 1.263 . D C11 O23 1.302 . S C11 O26 1.300 . S C11 O29 1.301 . D C12 O24 1.310 . S C12 O27 1.293 . S C12 O30 1.305 . D O19 C7 1.301 1_665 D O22 C10 1.263 1_655 S O25 C10 1.390 1_565 S