data_global _chemical_name_mineral 'Bruggenite' loop_ _publ_author_name 'Alici E' 'Schmidt T' 'Lutz H D' _journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie' _journal_volume 608 _journal_year 1992 _journal_page_first 135 _journal_page_last 144 _publ_section_title ; Zur kenntnis des calciumbromats und -iodats, kristallstruktur, rontgenographische, IR- und Raman-spektroskopische und thermo-analytische untersuchungen ; _database_code_amcsd 0015795 _chemical_formula_sum 'Ca I2 O7 H2' _cell_length_a 8.5055 _cell_length_b 10.0221 _cell_length_c 7.5052 _cell_angle_alpha 90 _cell_angle_beta 95.31 _cell_angle_gamma 90 _cell_volume 637.020 _exptl_crystal_density_diffrn 4.253 _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_U_iso_or_equiv Ca 0.78679 0.50723 0.33351 ? I1 0.97317 0.19012 0.45710 ? I2 0.48508 0.68598 0.05272 ? O1 0.97910 0.35980 0.54270 ? O2 0.17080 0.17050 0.39820 ? O3 0.99010 0.10140 0.66950 ? O4 0.64770 0.31320 0.38420 ? O5 0.66230 0.43730 0.02000 ? O6 0.54050 0.62310 0.27530 ? Ow7 0.69840 0.56400 0.62530 ? H1 0.62700 0.50400 0.67900 0.04000 H2 0.78400 0.61600 0.73800 0.04000 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 Ca 0.00920 0.00840 0.00890 0.00050 0.00100 0.00080 I1 0.00740 0.00810 0.00490 -0.00050 -0.00040 0.00080 I2 0.00770 0.00920 0.00680 0.00130 0.00090 0.00120 O1 0.01500 0.01100 0.01100 0.00200 0.00000 -0.00300 O2 0.00600 0.01400 0.01700 0.00000 0.00300 -0.00200 O3 0.02200 0.02300 0.00900 -0.01000 -0.00400 0.00900 O4 0.02000 0.01300 0.03800 -0.00900 0.01100 -0.00300 O5 0.01700 0.02600 0.01500 -0.00600 -0.00100 -0.00800 O6 0.01500 0.02100 0.00600 0.00200 0.00000 0.00300 Ow7 0.02100 0.02100 0.01300 -0.00800 0.00100 0.00200