data_global _chemical_name_mineral 'Dietzeite' loop_ _publ_author_name 'Burns P C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 31 _journal_year 1993 _journal_page_first 313 _journal_page_last 319 _publ_section_title ; The crystal structure of dietzeite, Ca2H20(IO3)2(CrO4), a heteropolyhedral framework mineral ; _database_code_amcsd 0005297 _chemical_formula_sum 'I2 Cr Ca2 O11 H2' _cell_length_a 10.118 _cell_length_b 7.238 _cell_length_c 13.965 _cell_angle_alpha 90 _cell_angle_beta 106.62 _cell_angle_gamma 90 _cell_volume 979.988 _exptl_crystal_density_diffrn 3.822 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-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 I1 0.05005 0.20302 0.77376 1.00000 0.00950 I2 0.25614 0.23921 0.57448 1.00000 0.01030 Cr 0.43076 -0.20290 0.57850 1.00000 0.01130 Ca1 0.69940 0.08520 0.70392 1.00000 0.01190 Ca2 0.89940 0.25630 0.48855 1.00000 0.01170 O1 0.12680 0.40820 0.84130 1.00000 0.01630 O2 -0.05040 0.30570 0.65810 1.00000 0.01740 O3 0.27440 0.29990 0.70330 1.00000 0.01700 O4 0.46640 -0.00910 0.64560 1.00000 0.01790 O5 0.35240 -0.34670 0.63570 1.00000 0.02030 O6 0.12900 0.05950 0.56390 1.00000 0.01620 O7 0.68130 0.15380 0.53010 1.00000 0.01830 O8 0.86680 0.59100 0.49520 1.00000 0.01550 O9 0.90600 0.18310 0.82500 1.00000 0.01340 O10 0.57180 -0.29240 0.56560 1.00000 0.02670 Wat 0.61090 0.38660 0.68370 1.00000 0.03180 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 I1 0.01000 0.00840 0.01030 -0.00050 0.00340 0.00000 I2 0.01000 0.01030 0.01130 0.00120 0.00400 0.00200 Cr 0.00980 0.01280 0.01140 0.00020 0.00320 0.00270 Ca1 0.01080 0.01270 0.01120 0.00190 0.00140 0.00000 Ca2 0.01410 0.01040 0.01060 -0.00110 0.00360 -0.00150 O1 0.01890 0.01640 0.01380 -0.00910 0.00520 -0.00740 O2 0.02320 0.01460 0.01150 0.00280 0.00040 0.00090 O3 0.02330 0.01340 0.01320 -0.00200 0.00330 -0.00320 O4 0.01610 0.01780 0.01660 -0.00460 -0.00040 -0.00080 O5 0.02480 0.01720 0.02160 -0.00640 0.01130 0.00220 O6 0.01640 0.01170 0.02110 -0.00590 0.00660 -0.00390 O7 0.01770 0.02390 0.01170 0.00090 0.00140 0.00010 O8 0.01540 0.00990 0.01790 0.00380 -0.00050 0.00360 O9 0.01180 0.01720 0.01220 -0.00420 0.00490 -0.00240 O10 0.02400 0.03420 0.02770 0.01260 0.01660 0.01210 Wat 0.05850 0.02070 0.01920 0.01930 0.01590 0.00730