data_global
_chemical_name_mineral 'Na-komarovite'
loop_
_publ_author_name
'Balic-Zunic T'
'Petersen O V'
'Bernhardt H J'
'Micheelsen H I'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 2002 
_journal_year 2002
_journal_page_first 497
_journal_page_last 514
_publ_section_title
;
 The crystal structure and mineralogical description of a Na-dominant
 komarovite from the Ilimaussaq alkaline complex, South Greenland
;
_database_code_amcsd 0014922
_chemical_compound_source 'Ilimaussaq, South Greenland'
_chemical_formula_sum 'K.09 Na2.515 Ca.895 (Ti.512 Nb2.488) Si2 O15 F H4'
_cell_length_a 7.310
_cell_length_b 24.588
_cell_length_c 7.402
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1330.423
_exptl_crystal_density_diffrn      3.355
_symmetry_space_group_name_H-M 'C m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,-z'
  '1/2+x,1/2+y,-z'
  '-x,-y,z'
  '1/2-x,1/2-y,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
K3   0.00000   0.00000   0.18600   0.09000
Na3   0.00000   0.00000   0.18600   0.41000
Na1   0.25000   0.25000   0.50000   0.10500
Na2   0.50000   0.15090   0.23840   1.00000
Ca1   0.25000   0.25000   0.50000   0.89500
Ti1   0.25000   0.25000   0.00000   0.21800
Nb1   0.25000   0.25000   0.00000   0.78200
Nb2   0.00000   0.14545   0.24854   0.85300
Ti2   0.00000   0.14545   0.24854   0.14700
Si   0.28070   0.06468   0.50000   1.00000
O1   0.00000   0.27760   0.00000   1.00000
O2   0.00000   0.11500   0.00000   1.00000
O3   0.00000   0.17360   0.50000   1.00000
O4   0.18900   0.19670   0.19170   1.00000
O5   0.19450   0.09020   0.31870   1.00000
O6   0.50000   0.07640   0.50000   1.00000
O7   0.24320   0.00000   0.50000   1.00000
F   0.00000   0.30130   0.50000   1.00000
Wat1   0.50000   0.08730   0.00000   1.00000
Wat2   0.21600   0.00000   0.06600   0.50000
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
K3 0.02800 0.08600 0.03100 0.00000 0.00000 0.00000
Na3 0.02800 0.08600 0.03100 0.00000 0.00000 0.00000
Na1 0.01270 0.01630 0.01980 0.00180 0.00000 0.00000
Na2 0.03600 0.02600 0.02100 0.00000 0.00000 0.00400
Ca1 0.01270 0.01630 0.01980 0.00180 0.00000 0.00000
Ti1 0.01040 0.01160 0.01090 -0.00170 0.00000 0.00000
Nb1 0.01040 0.01160 0.01090 -0.00170 0.00000 0.00000
Nb2 0.00750 0.01420 0.02440 0.00000 0.00000 0.01170
Ti2 0.00750 0.01420 0.02440 0.00000 0.00000 0.01170
Si 0.00540 0.00670 0.00890 0.00020 0.00000 0.00000
O1 0.00800 0.00800 0.01400 0.00000 0.00000 0.00000
O2 0.01600 0.00900 0.01200 0.00000 0.00000 0.00000
O3 0.01200 0.01400 0.00800 0.00000 0.00000 0.00000
O4 0.00800 0.01300 0.01200 -0.00120 0.00130 0.00160
O5 0.01700 0.01600 0.00900 0.00600 -0.00120 0.00060
O6 0.00500 0.02600 0.03000 0.00000 0.00000 0.00000
O7 0.02800 0.00700 0.02500 0.00000 0.00000 0.00000
F 0.01300 0.01800 0.01800 0.00000 0.00000 0.00000
Wat1 0.05500 0.03600 0.04900 0.00000 0.00000 0.00000
Wat2 0.04800 0.04200 0.02700 0.00000 0.00300 0.00000