data_global _chemical_name_mineral 'Andersonite' loop_ _publ_author_name 'Coda A' 'Della Giusta A' 'Tazzoli V' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 37 _journal_year 1981 _journal_page_first 1496 _journal_page_last 1500 _publ_section_title ; The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6) Note: anisotropic displacement factors are from ICSD Note: B(2,2) for C2 changed to reproduce Biso and make positive definite ; _database_code_amcsd 0009746 _chemical_formula_sum 'Na2 Ca U C3 O16 H10' _cell_length_a 17.902 _cell_length_b 17.902 _cell_length_c 23.734 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 6587.258 _exptl_crystal_density_diffrn 2.841 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.18420 -0.18420 0.16220 0.03673 Na2 0.12710 -0.12710 0.89120 0.04559 Ca 0.54420 -0.54420 0.05660 0.02406 U 0.22372 -0.22372 0.01171 0.02229 C1 0.25500 -0.25500 0.90100 0.05066 C2 0.34900 0.42100 0.06600 0.02533 O1 0.26210 -0.26210 0.84710 0.02913 O2 0.50610 0.31340 0.07080 0.03293 O3 0.27060 0.38570 0.08590 0.02913 O4 0.36640 0.45940 0.01930 0.03293 O5 0.40670 0.41330 0.09480 0.03166 O6 0.27460 -0.27460 0.04890 0.04179 O7 0.17350 -0.17350 0.97570 0.03546 Wat1 0.56050 -0.56050 0.16220 0.02913 Wat2 0.40930 -0.40930 0.13790 0.02786 Wat3 0.40300 0.00000 0.50000 0.03546 Wat4 0.18300 0.19200 0.05930 0.06206 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 Na1 0.03653 0.03653 0.03710 0.01827 0.00373 -0.00373 Na2 0.04140 0.04140 0.04281 0.01096 -0.00559 0.00559 Ca 0.02314 0.02314 0.02283 0.00974 -0.00186 0.00186 U 0.01985 0.01985 0.02454 0.00779 0.00037 -0.00037 C1 0.04140 0.04140 0.05422 0.00731 0.00932 -0.00932 C2 0.02801 0.02070 0.02854 0.01096 0.00186 -0.01118 O1 0.04262 0.04262 0.00571 0.02192 -0.00373 0.00373 O2 0.04140 0.03044 0.03139 0.02070 -0.02051 -0.00373 O3 0.02435 0.03653 0.01998 0.01096 0.00932 0.00932 O4 0.03166 0.03288 0.03139 0.01339 0.01491 0.02983 O5 0.03775 0.05480 0.02283 0.03897 0.00559 0.00559 O6 0.03653 0.03653 0.04281 0.01339 -0.01491 0.01491 O7 0.03531 0.03531 0.03710 0.02070 -0.00373 0.00373 Wat1 0.03044 0.03044 0.01427 0.00731 -0.00186 0.00186 Wat2 0.03531 0.03531 0.01712 0.01948 -0.00373 0.00373 Wat3 0.03775 0.02922 0.03424 0.01461 -0.00559 -0.01118 Wat4 0.07184 0.10594 0.03710 0.06575 -0.00373 0.00373