data_global _chemical_name_mineral 'Wairakite' loop_ _publ_author_name 'Seryotkin Y V' 'Joswig W' 'Bakakin V V' 'Belitsky I A' 'Fursenko B A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 475 _journal_page_last 484 _publ_section_title ; High-temperature crystal structure of wairakite Sample: Wai-20, T = 20 C ; _database_code_amcsd 0006990 _chemical_formula_sum '(Ca.959 Na.041) Si4 Al2 O13.82 H3.64' _cell_length_a 13.666 _cell_length_b 13.623 _cell_length_c 13.531 _cell_angle_alpha 90 _cell_angle_beta 90.50 _cell_angle_gamma 90 _cell_volume 2518.997 _exptl_crystal_density_diffrn 2.270 _symmetry_space_group_name_H-M 'I 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,-y,z' '+x,1/2-y,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 CaM2 0.01193 0.24673 0.11485 0.95900 0.02550 NaM2 0.01193 0.24673 0.11485 0.04100 0.02550 SiT11A 0.11226 0.15742 0.41763 1.00000 0.00740 SiT11B 0.87163 0.33854 0.40589 1.00000 0.00930 SiT12A 0.42243 0.13119 0.15962 1.00000 0.00860 SiT12B 0.59705 0.37346 0.16780 1.00000 0.00890 AlT2A 0.17585 0.41138 0.13758 1.00000 0.00870 AlT2B 0.84746 0.08517 0.11737 1.00000 0.00760 O11A 0.10960 0.34670 0.22780 1.00000 0.01520 O11B 0.90930 0.14610 0.21350 1.00000 0.01660 O12A 0.38290 0.13740 0.46600 1.00000 0.01670 O12B 0.59830 0.34980 0.47960 1.00000 0.01310 O21A 0.20140 0.11690 0.35640 1.00000 0.02010 O21B 0.77600 0.40090 0.38000 1.00000 0.01740 O22A 0.12810 0.46200 0.38660 1.00000 0.01780 O22B 0.83530 0.03530 0.35400 1.00000 0.01690 O31A 0.39950 0.22360 0.08930 1.00000 0.02090 O31B 0.64460 0.27880 0.11500 1.00000 0.02110 O32A 0.48740 0.39010 0.12790 1.00000 0.01950 O32B 0.54050 0.12140 0.16380 1.00000 0.02290 WatA 0.13520 0.12820 0.13610 0.95000 0.07700 WatB 0.88720 0.37260 0.11560 0.87000 0.07200