data_global _chemical_name_mineral 'Weddellite' loop_ _publ_author_name 'Izatulina A' 'Gurzhiy V' 'Frank-Kamenetskaya O' _journal_name_full 'American Mineralogist' _journal_volume 99 _journal_year 2014 _journal_page_first 2 _journal_page_last 7 _publ_section_title ; Weddellite from renal stones: Structure refinement and dependence of crystal chemical features on H2O content. Note: Sample 17 ; _database_code_amcsd 0020087 _chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years' _chemical_formula_sum 'Ca C2 O6.345 H4.69' _cell_length_a 12.3783 _cell_length_b 12.3783 _cell_length_c 7.3659 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1128.620 _exptl_crystal_density_diffrn 2.005 _symmetry_space_group_name_H-M 'I 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca1 0.30101 0.19933 0.00000 1.00000 0.01540 C1 0.55357 0.24199 -0.10522 1.00000 0.01790 O1 0.64335 0.24591 -0.18276 1.00000 0.02090 O2 0.46321 0.23601 -0.17976 1.00000 0.03720 OW1 0.11438 0.14833 0.00000 1.00000 0.03730 OW2 0.38290 0.01879 0.00000 1.00000 0.04020 Wat3 0.00000 0.00000 -0.35500 0.29000 0.09700 Wat31 0.00000 0.00000 -0.27300 0.40000 0.07700 H1 0.07890 0.15700 -0.10700 1.00000 0.09400 H2 0.37900 -0.00600 0.11900 1.00000 0.15400 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 Ca1 0.01604 0.01712 0.01310 0.00131 0.00000 0.00000 C1 0.01720 0.02230 0.01430 -0.00080 -0.00060 0.00130 O1 0.01690 0.03120 0.01470 -0.00310 0.00250 -0.00090 O2 0.01710 0.07870 0.01590 -0.00530 -0.00300 0.00660 OW1 0.02180 0.06280 0.02730 -0.00640 0.00000 0.00000 OW2 0.04980 0.03210 0.03850 0.01530 0.00000 0.00000