#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012180.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9012180 loop_ _publ_author_name 'Knop, O.' 'Cameron, T. S.' 'Jochem, K.' _publ_section_title ; What is the true space group of weberite? Locality: Ivigtut, Greenland Sample: Imm2 refinement, T = 133 K ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 213 _journal_page_last 221 _journal_paper_doi 10.1016/0022-4596(82)90231-6 _journal_volume 43 _journal_year 1982 _chemical_formula_sum 'Al F7 Mg Na2' _chemical_name_mineral Weberite _space_group_IT_number 44 _symmetry_space_group_name_Hall 'I 2 -2' _symmetry_space_group_name_H-M 'I m m 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.050 _cell_length_b 9.979 _cell_length_c 7.297 _cell_volume 513.358 _diffrn_ambient_temperature 133 _exptl_crystal_density_diffrn 2.979 _cod_original_formula_sum 'Na2 Mg Al F7' _cod_database_code 9012180 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2+z x,-y,z 1/2+x,1/2-y,1/2+z -x,y,z 1/2-x,1/2+y,1/2+z -x,-y,z 1/2-x,1/2-y,1/2+z 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 0.01220 0.01300 0.04160 0.00000 -0.00380 0.00000 Na2 0.01530 0.02540 0.01350 0.00000 0.00000 -0.00620 Mg 0.00530 0.00540 0.00890 0.00000 0.00020 0.00000 Al 0.00590 0.00520 0.00900 0.00000 0.00000 -0.00050 F1 0.00460 0.01590 0.00730 0.00000 0.00000 0.00000 F2 0.00700 0.01390 0.01700 0.00000 0.00000 0.00000 F3 0.01780 0.00780 0.00650 0.00000 0.00000 0.00190 F4 0.00840 0.01520 0.01510 0.00000 0.00000 -0.00150 F5 0.00720 0.00950 0.01820 0.00210 0.00000 -0.00520 F6 0.01220 0.01040 0.01150 -0.00240 0.00250 0.00240 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na1 0.24980 0.00000 0.49640 Na2 0.00000 0.25330 0.74790 Mg 0.24880 0.00000 0.00000 Al 0.00000 0.25120 0.24910 F1 0.00000 0.00000 0.89030 F2 0.00000 0.50000 0.61770 F3 0.00000 0.16500 0.47520 F4 0.00000 0.33630 0.02390 F5 0.18620 0.13720 0.18450 F6 0.31730 0.13770 0.82360