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 15 ; _database_code_amcsd 0020085 _chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years' _chemical_formula_sum 'Ca C2 O6.275 H4.55' _cell_length_a 12.3620 _cell_length_b 12.3620 _cell_length_c 7.3574 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1124.351 _exptl_crystal_density_diffrn 1.998 _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 0.30085 0.19934 0.00000 1.00000 0.01576 C1 0.55341 0.24233 -0.10548 1.00000 0.01830 O1 0.64339 0.24571 -0.18292 1.00000 0.02140 O2 0.46305 0.23672 -0.17996 1.00000 0.03700 OW1 0.11443 0.14709 0.00000 1.00000 0.03740 OW2 0.38256 0.01869 0.00000 1.00000 0.04040 Wat3 0.00000 0.00000 -0.34400 0.28000 0.09700 Wat31 0.00000 0.00000 -0.26400 0.27000 0.08200 H1 0.07500 0.16600 -0.10400 1.00000 0.12700 H2 0.39000 -0.00400 -0.12200 1.00000 0.19000 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 0.01600 0.01720 0.01401 0.00145 0.00000 0.00000 C1 0.01760 0.02280 0.01440 -0.00110 -0.00020 0.00120 O1 0.01660 0.03190 0.01580 -0.00320 0.00220 -0.00140 O2 0.01720 0.07680 0.01700 -0.00470 -0.00260 0.00660 OW1 0.02240 0.05950 0.03020 -0.00460 0.00000 0.00000 OW2 0.04980 0.03260 0.03870 0.01510 0.00000 0.00000