data_global _chemical_name_mineral 'Wohlerite' loop_ _publ_author_name 'Mellini M' 'Merlino S' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 26 _journal_year 1979 _journal_page_first 109 _journal_page_last 123 _publ_section_title ; Refinement of the crystal structure of wohlerite ; _database_code_amcsd 0015674 _chemical_compound_source 'Brevig, Norway' _chemical_formula_sum 'Na2 Ca4 Zr Nb Si4 O17 F' _cell_length_a 10.823 _cell_length_b 10.244 _cell_length_c 7.290 _cell_angle_alpha 90 _cell_angle_beta 109.00 _cell_angle_gamma 90 _cell_volume 764.214 _exptl_crystal_density_diffrn 3.449 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.12210 0.06891 0.68654 0.01583 Na2 0.36673 0.91655 0.55120 0.01343 Ca1 0.34605 0.30037 0.55184 0.00988 Zr 0.34201 0.28972 0.05379 0.00532 Nb 0.13104 0.05243 0.19173 0.00937 Ca2 0.14570 0.68150 0.19979 0.00709 Ca3 0.36750 0.91284 0.05383 0.00925 Ca4 0.15345 0.68360 0.69983 0.00785 Si1 0.07971 0.37343 0.19749 0.00532 Si2 0.07238 0.36493 0.63666 0.00557 Si3 0.43941 0.61333 0.56312 0.00621 Si4 0.43303 0.61260 0.12460 0.00557 O1 0.00950 0.23640 0.12000 0.01039 O2 -0.01970 0.24130 0.61750 0.01039 O3 0.00560 0.50170 0.08510 0.01203 O4 0.01850 0.49940 0.69840 0.01178 O5 0.23220 0.37540 0.20780 0.01203 O6 0.22090 0.33630 0.77440 0.01254 O7 0.48920 0.47200 0.65050 0.01292 O8 0.45730 0.46440 0.07180 0.01153 O9 0.47460 0.23590 0.31950 0.01102 O10 0.46300 0.21650 0.91200 0.01418 O11 0.28650 0.63980 0.51540 0.01570 O12 0.28880 0.67000 0.02340 0.01279 O13 0.24490 0.11730 0.04350 0.01165 O14 0.22360 0.11830 0.43630 0.00975 F15 0.23930 0.88910 0.74350 0.01153 O16 0.21360 0.89270 0.22410 0.00975 O17 0.08670 0.39500 0.42280 0.01760 O18 0.52300 0.12400 0.64000 0.01393 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 Na1 0.01714 0.00994 0.02193 0.00643 0.00829 0.00490 Na2 0.01332 0.01611 0.01194 0.00202 0.00572 0.00143 Ca1 0.00992 0.00978 0.00977 -0.00313 0.00311 -0.00172 Zr 0.00520 0.00649 0.00445 0.00085 0.00164 0.00000 Nb 0.01226 0.00734 0.01025 -0.00122 0.00590 -0.00011 Ca2 0.00679 0.00898 0.00623 -0.00244 0.00318 -0.00093 Ca3 0.00822 0.01132 0.00761 -0.00048 0.00186 -0.00122 Ca4 0.00812 0.00813 0.00732 -0.00165 0.00272 -0.00054 Si1 0.00546 0.00526 0.00496 0.00080 0.00121 0.00061 Si2 0.00642 0.00516 0.00537 0.00032 0.00211 0.00043 Si3 0.00658 0.00665 0.00582 -0.00027 0.00264 0.00004 Si4 0.00637 0.00537 0.00481 -0.00048 0.00157 -0.00032 O1 0.01146 0.00845 0.00982 0.00000 0.00168 0.00000 O2 0.00939 0.00946 0.01247 -0.00154 0.00386 -0.00029 O3 0.01443 0.00861 0.01059 0.00356 0.00107 0.00315 O4 0.01157 0.00792 0.01784 0.00011 0.00822 -0.00404 O5 0.00976 0.01489 0.01410 0.00053 0.00736 -0.00118 O6 0.00854 0.01781 0.01098 0.00159 0.00107 0.00300 O7 0.01050 0.00984 0.01184 -0.00101 -0.00179 0.00218 O8 0.01194 0.00776 0.01738 -0.00037 0.00872 -0.00150 O9 0.01008 0.01047 0.00931 0.00096 -0.00118 0.00286 O10 0.01512 0.01377 0.01569 0.00382 0.00836 -0.00250 O11 0.00992 0.02329 0.01425 0.00324 0.00454 -0.00150 O12 0.00822 0.01579 0.01338 0.00398 0.00204 0.00250 O13 0.01326 0.00739 0.01483 -0.00133 0.00557 -0.00025 O14 0.00849 0.00872 0.01105 -0.00335 0.00172 -0.00326 F15 0.01183 0.01148 0.00963 0.00101 0.00164 0.00107 O16 0.01316 0.00574 0.01211 -0.00127 0.00686 0.00000 O17 0.02679 0.01994 0.00823 -0.00324 0.00854 -0.00047 O18 0.01507 0.01925 0.00777 0.00127 0.00418 0.00025