data_global _chemical_name_mineral 'Weloganite' loop_ _publ_author_name 'Grice J D' 'Perrault G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 13 _journal_year 1975 _journal_page_first 209 _journal_page_last 216 _publ_section_title ; The crystal structure of triclinic weloganite Note: y-coordinate of Sr2 changed. ; _database_code_amcsd 0005116 _chemical_compound_source 'St. Michel, Montreal Island, Quebec, Canada' _chemical_formula_sum '(Sr2.79 Ca.21) Zr Na2 C6 O21 H6' _cell_length_a 8.966 _cell_length_b 8.980 _cell_length_c 6.730 _cell_angle_alpha 102.72 _cell_angle_beta 116.65 _cell_angle_gamma 60.66 _cell_volume 422.176 _exptl_crystal_density_diffrn 3.163 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,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 Sr1 0.46790 0.65650 0.37690 0.93000 ? Ca1 0.46790 0.65650 0.37690 0.07000 ? Sr2 0.77690 0.00250 0.36610 0.93000 ? Ca2 0.77690 0.00250 0.36610 0.07000 ? Sr3 0.12240 0.34420 0.37630 0.93000 ? Ca3 0.12240 0.34420 0.37630 0.07000 ? Zr 0.00000 0.00000 0.00000 1.00000 ? Na1 0.32100 0.33600 -0.01400 1.00000 ? Na2 0.66100 0.67000 -0.01300 1.00000 ? C1 0.40900 0.00000 0.25200 1.00000 0.00900 C2 0.08100 0.67500 0.24500 1.00000 0.01100 C3 0.74900 0.32500 0.23600 1.00000 0.00600 C4 0.83300 0.30800 0.80100 1.00000 0.01300 C5 0.23600 0.79900 0.79500 1.00000 0.00700 C6 0.72200 0.90000 0.79000 1.00000 0.01200 O1 0.26000 -0.00300 0.24800 1.00000 ? O2 0.41500 0.14000 0.28500 1.00000 ? O3 0.53800 -0.14000 0.21900 1.00000 ? O4 -0.06000 0.68000 0.25300 1.00000 ? O5 0.07900 0.82400 0.24400 1.00000 ? O6 0.22600 0.53500 0.25000 1.00000 ? O7 0.61600 0.32000 0.24700 1.00000 ? O8 0.74900 0.46400 0.22400 1.00000 ? O9 0.90500 0.17900 0.25100 1.00000 ? O10 0.76300 0.19900 0.73500 1.00000 ? O11 0.74500 0.45600 0.71400 1.00000 ? O12 0.99900 0.25200 0.96000 1.00000 ? O13 0.10200 0.95200 0.73100 1.00000 ? O14 0.35800 0.71100 0.71300 1.00000 ? O15 0.23500 0.74100 0.95700 1.00000 ? O16 0.60800 0.83900 0.70300 1.00000 ? O17 0.85700 0.85900 0.72700 1.00000 ? O18 0.72100 0.00800 0.95100 1.00000 ? Wat1 0.27200 0.13200 0.71100 1.00000 ? Wat2 0.02200 0.50700 0.70000 1.00000 ? Wat3 0.40000 0.38100 0.71200 1.00000 ? 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 Sr1 0.01000 0.00840 0.00860 -0.00380 0.00240 0.00090 Ca1 0.01000 0.00840 0.00860 -0.00380 0.00240 0.00090 Sr2 0.01020 0.00960 0.00930 -0.00490 0.00420 -0.00100 Ca2 0.01020 0.00960 0.00930 -0.00490 0.00420 -0.00100 Sr3 0.01150 0.01030 0.01080 -0.00520 0.00410 -0.00080 Ca3 0.01150 0.01030 0.01080 -0.00520 0.00410 -0.00080 Zr 0.00640 0.00520 0.00580 -0.00280 0.00220 -0.00020 Na1 0.01600 0.02200 0.01300 -0.00900 0.00100 0.00000 Na2 0.01500 0.01500 0.01000 -0.00900 0.00600 -0.00400 O1 0.00800 0.01900 0.01100 -0.00700 0.00300 -0.00400 O2 0.01300 0.01000 0.02100 -0.01000 0.00700 -0.00300 O3 0.00900 0.02400 0.01600 -0.00700 0.01000 -0.00200 O4 0.01300 0.01700 0.02300 -0.00900 0.00400 0.00200 O5 0.00800 0.00700 0.00800 -0.00400 0.00200 -0.00300 O6 0.01400 0.00800 0.01800 -0.00500 0.00700 -0.00300 O7 0.01400 0.01100 0.01800 -0.00800 0.01500 -0.01100 O8 0.01800 0.01200 0.01600 -0.00700 0.00900 -0.00500 O9 0.01600 0.00600 0.00900 -0.00200 0.01000 0.00000 O10 0.01500 0.00800 0.00800 -0.00200 -0.00100 -0.00200 O11 0.01800 0.00500 0.01700 -0.00200 0.00800 0.00400 O12 0.01400 0.01600 0.00900 -0.00500 0.00000 0.00500 O13 0.01100 0.01300 0.01200 -0.00600 0.00300 0.00100 O14 0.01600 0.01500 0.01500 -0.00800 0.00500 0.00300 O15 0.01100 0.01000 0.00400 -0.00400 0.00500 0.00000 O16 0.01900 0.02300 0.01500 -0.01700 0.00600 -0.00500 O17 0.01100 0.01200 0.01400 -0.00800 0.00400 0.00100 O18 0.01800 0.02000 0.00400 -0.01500 0.00600 -0.00600 Wat1 0.01800 0.01600 0.02000 -0.01000 0.00900 0.00000 Wat2 0.01000 0.01300 0.01600 -0.00300 0.00600 -0.00100 Wat3 0.01300 0.01200 0.02200 -0.00600 0.00800 -0.00500