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 3 ; _database_code_amcsd 0020073 _chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years' _chemical_formula_sum 'Ca C2 O6.19 H4.38' _cell_length_a 12.3462 _cell_length_b 12.3462 _cell_length_c 7.3535 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1120.884 _exptl_crystal_density_diffrn 1.986 _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 0.30075 0.19937 0.50000 1.00000 0.01424 C1 0.55341 0.24226 0.60530 1.00000 0.01720 O1 0.64356 0.24534 0.68282 1.00000 0.02000 O2 0.46302 0.23717 0.67980 1.00000 0.03680 OW1 0.11460 0.14580 0.50000 1.00000 0.03510 OW2 0.38240 0.01860 0.50000 1.00000 0.03840 Wat3 0.00000 0.00000 0.15000 0.14000 0.10000 Wat31 0.00000 0.00000 0.22400 0.24000 0.09200 H1 0.07500 0.16700 0.59400 1.00000 0.11000 H2 0.39500 0.01000 0.60000 1.00000 0.23000 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 0.01490 0.01620 0.01170 0.00152 0.00000 0.00000 C1 0.01630 0.02300 0.01220 -0.00140 0.00070 -0.00160 O1 0.01560 0.03150 0.01280 -0.00320 -0.00270 0.00120 O2 0.01500 0.07910 0.01640 -0.00410 0.00230 -0.00700 OW1 0.02180 0.05350 0.03000 -0.00200 0.00000 0.00000 OW2 0.04790 0.03240 0.03480 0.01470 0.00000 0.00000