data_global _chemical_name_mineral 'Vinogradovite' loop_ _publ_author_name 'Kalsbeek N' 'Ronsbo J G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 200 _journal_year 1992 _journal_page_first 237 _journal_page_last 245 _publ_section_title ; Refinement of the vinogradovite structure, positioning of Be and excess Na Note: T = 110 K ; _database_code_amcsd 0011018 _chemical_compound_source 'Ilimaussaq, Southern Greenland' _chemical_formula_sum '(Ti.93 Nb.07) Si1.75 Al.15 Be.1 Na1.27 O7.219 H1.438' _cell_length_a 24.490 _cell_length_b 8.657 _cell_length_c 5.203 _cell_angle_alpha 90 _cell_angle_beta 100.15 _cell_angle_gamma 90 _cell_volume 1085.824 _exptl_crystal_density_diffrn 3.074 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Ti 0.34962 0.40362 0.21244 0.93000 ? Nb 0.34962 0.40362 0.21244 0.07000 ? Si1 0.76688 0.40830 0.72484 1.00000 ? Si2 0.43553 0.89961 0.72480 0.75000 ? Al2 0.43553 0.89961 0.72480 0.15000 ? Be2 0.43553 0.89961 0.72480 0.10000 ? Na1 0.64896 0.18900 0.79560 1.00000 ? O1 0.50000 0.84300 0.75000 1.00000 ? O2 0.42101 0.96100 0.00460 1.00000 ? O3 0.79185 0.51190 0.98390 1.00000 ? O4 0.61523 0.56830 0.45190 1.00000 ? O5 0.79233 0.23920 0.78240 1.00000 ? O6 0.69991 0.41800 0.66610 1.00000 ? O7 0.39548 0.75100 0.62340 1.00000 ? Wat1 0.00000 0.14130 0.25000 0.37000 0.02280 Wat2 0.00780 0.91400 0.64200 0.53400 ? Na2 0.46440 0.40140 0.96300 0.27000 0.03166 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 Ti 0.00471 0.00448 0.00480 0.00011 0.00019 0.00040 Nb 0.00471 0.00448 0.00480 0.00011 0.00019 0.00040 Si1 0.00471 0.00391 0.00303 0.00021 0.00019 0.00000 Si2 0.00559 0.00467 0.00569 -0.00021 0.00025 -0.00011 Al2 0.00559 0.00467 0.00569 -0.00021 0.00025 -0.00011 Be2 0.00559 0.00467 0.00569 -0.00021 0.00025 -0.00011 Na1 0.01443 0.01025 0.00836 0.00307 -0.00050 0.00139 O1 0.00765 0.00934 0.01569 0.00000 0.00163 0.00000 O2 0.00972 0.01036 0.01216 -0.00085 0.00300 -0.00240 O3 0.00589 0.00619 0.00431 0.00021 0.00013 -0.00126 O4 0.00559 0.00683 0.00431 0.00085 -0.00013 -0.00049 O5 0.00648 0.00516 0.00595 0.00159 0.00025 0.00049 O6 0.00471 0.00554 0.00392 -0.00021 -0.00038 -0.00036 O7 0.00883 0.00744 0.00734 -0.00148 0.00088 0.00036 Wat2 0.04181 0.15449 0.04812 -0.03415 0.01013 -0.02531