data_anhydriteAqSource _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 9.8652 _cell_length_b 6.3781 _cell_length_c 7.1400 _cell_angle_alpha 105.5680 _cell_angle_beta 77.6018 _cell_angle_gamma 104.5906 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 O1 O 0.42514 0.99838 0.31173 0.01077 Uiso 1.00 O2 O 0.13397 0.13114 0.83098 0.01077 Uiso 1.00 O3 O 0.65409 0.40118 0.70754 0.01077 Uiso 1.00 O4 O 1.01917 0.46196 0.19977 0.01077 Uiso 1.00 O5 O 0.55939 -0.00328 0.65880 0.01077 Uiso 1.00 O6 O 1.02494 0.86260 0.24531 0.01077 Uiso 1.00 O7 O 0.32128 0.60570 0.23273 0.01077 Uiso 1.00 O8 O 0.07803 0.49781 0.84495 0.01077 Uiso 1.00 Ca9 Ca 0.19789 0.19997 0.16946 0.00861 Uiso 1.00 Ca10 Ca 0.31024 0.77043 0.60326 0.00861 Uiso 1.00 Ca11 Ca 0.73261 0.83138 0.75498 0.00861 Uiso 1.00 S12 S 0.40248 0.79499 0.13542 0.00469 Uiso 1.00 O13 O 0.53960 0.74710 0.01895 0.01976 Uiso 1.00 O14 O 0.31349 0.84551 0.01099 0.02064 Uiso 1.00 S15 S 0.07847 0.24983 0.71771 0.00469 Uiso 1.00 O16 O -0.06777 0.14022 0.68143 0.01976 Uiso 1.00 O17 O 0.18027 0.29668 0.53700 0.02064 Uiso 1.00 S18 S 0.56284 0.22171 0.81141 0.00469 Uiso 1.00 O19 O 0.41474 0.25209 0.88237 0.01976 Uiso 1.00 O20 O 0.64023 0.21194 0.96976 0.02064 Uiso 1.00 S21 S 0.99174 0.67620 0.34725 0.00469 Uiso 1.00 O22 O 1.06828 0.72436 0.51840 0.01976 Uiso 1.00 O23 O 0.83057 0.63161 0.42703 0.02064 Uiso 1.00 Pu24 Pu 0.64193 1.29793 0.33737 0.00000 Uiso 1.00 O25 O 0.76181 1.10378 0.23919 0.00000 Uiso 1.00 O26 O 0.51838 1.49481 0.43914 0.00000 Uiso 1.00 H27 H 0.04907 0.49330 0.99496 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 O1 S12 1.554 . D O2 S15 1.501 . D O3 S18 1.523 . D O4 S21 1.530 . D O5 S18 1.549 . D O6 S21 1.489 . D O7 S12 1.519 . D O8 S15 1.599 . D O8 H27 1.054 . S S12 O13 1.484 . S S12 O14 1.515 . S S15 O16 1.481 . S S15 O17 1.504 . S S18 O19 1.484 . S S18 O20 1.516 . S S21 O22 1.495 . S S21 O23 1.550 . S Pu24 O25 1.827 . S Pu24 O26 1.869 . S