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 9 ; _database_code_amcsd 0020079 _chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years' _chemical_formula_sum 'Ca C2 O6.23 H4.46' _cell_length_a 12.3573 _cell_length_b 12.3573 _cell_length_c 7.3587 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1123.695 _exptl_crystal_density_diffrn 1.989 _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 0.30067 0.19921 0.50000 1.00000 0.01577 C1 0.25748 -0.05343 0.39468 1.00000 0.01820 O1 0.25443 -0.14338 0.31720 1.00000 0.02140 O2 0.26286 0.03700 0.32007 1.00000 0.03740 OW1 0.35372 0.38548 0.50000 1.00000 0.03720 OW2 0.48124 0.11745 0.50000 1.00000 0.04030 Wat3 0.50000 0.50000 0.14600 0.21000 0.10000 Wat31 0.50000 0.50000 0.23000 0.25000 0.08400 H1 0.34400 0.42380 0.39600 1.00000 0.10500 H2 0.50900 0.11700 0.38400 1.00000 0.16200 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 0.01734 0.01641 0.01355 0.00144 0.00000 0.00000 C1 0.02360 0.01720 0.01370 -0.00110 -0.00130 0.00030 O1 0.03230 0.01620 0.01570 -0.00310 0.00140 -0.00270 O2 0.07830 0.01710 0.01670 -0.00470 -0.00700 0.00300 OW1 0.05940 0.02220 0.03010 -0.00480 0.00000 0.00000 OW2 0.03300 0.04970 0.03810 0.01470 0.00000 0.00000