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 = 295 K
;
_database_code_amcsd 0011019
_chemical_compound_source 'Ilimaussaq, Southern Greenland'
_chemical_formula_sum '(Ti.93 Nb.07) Si1.75 Al.15 Be.1 Na1.27 O7.223 H1.446'
_cell_length_a 24.50
_cell_length_b 8.662
_cell_length_c 5.211
_cell_angle_alpha 90
_cell_angle_beta 100.13
_cell_angle_gamma 90
_cell_volume 1088.634
_exptl_crystal_density_diffrn      3.067
_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   0.34958   0.40339   0.21224   0.93000 ?
Nb   0.34958   0.40339   0.21224   0.07000 ?
Si1   0.76689   0.40836   0.72500   1.00000 ?
Si2   0.43556   0.89957   0.72280   0.75000 ?
Al2   0.43556   0.89957   0.72280   0.15000 ?
Be2   0.43556   0.89957   0.72280   0.10000 ?
Na1   0.64873   0.18870   0.79520   1.00000 ?
O1   0.50000   0.84410   0.75000   1.00000 ?
O2   0.42093   0.96310   0.00020   1.00000 ?
O3   0.79183   0.51110   0.98500   1.00000 ?
O4   0.61535   0.56790   0.45320   1.00000 ?
O5   0.79248   0.23960   0.78080   1.00000 ?
O6   0.70004   0.41810   0.66600   1.00000 ?
O7   0.39563   0.75070   0.62470   1.00000 ?
Wat1   0.00000   0.14100   0.25000   0.34800   0.03166
Wat2   0.00760   0.91000   0.64600   0.54900 ?
Na2   0.46550   0.40050   0.97300   0.27000   0.04433
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 0.00737 0.00654 0.00596 0.00021 0.00094 0.00054
Nb 0.00737 0.00654 0.00596 0.00021 0.00094 0.00054
Si1 0.00707 0.00593 0.00431 0.00042 0.00088 0.00000
Si2 0.00825 0.00734 0.00772 -0.00064 0.00138 -0.00036
Al2 0.00825 0.00734 0.00772 -0.00064 0.00138 -0.00036
Be2 0.00825 0.00734 0.00772 -0.00064 0.00138 -0.00036
Na1 0.02593 0.01722 0.01190 0.00328 -0.00163 0.00203
O1 0.01090 0.01494 0.02330 0.00000 0.00288 0.00000
O2 0.01680 0.01505 0.01646 -0.00191 0.00539 -0.00543
O3 0.00884 0.01076 0.00633 0.00011 0.00138 -0.00252
O4 0.00884 0.01038 0.00633 0.00169 0.00050 -0.00088
O5 0.01090 0.00756 0.00861 0.00307 0.00138 0.00074
O6 0.00678 0.00848 0.00633 0.00021 -0.00038 -0.00088
O7 0.01267 0.01163 0.01101 -0.00328 0.00226 -0.00011
Wat2 0.04538 0.17097 0.06079 -0.03291 0.01134 -0.01646