data_global
_chemical_name_mineral 'Bussenite'
loop_
_publ_author_name
'Zhou H'
'Rastsvetaeva R K'
'Khomyakov A P'
'Ma Z'
'Shi N'
_journal_name_full 'Crystallography Reports'
_journal_volume 47 
_journal_year 2002
_journal_page_first 43
_journal_page_last 46
_publ_section_title
;
 Crystal structure of new micalike titanosilicate - bussenite,
 Na2Ba2Fe2+[TiSi2O7][CO3]O(OH)(H2O)F
;
_database_code_amcsd 0012376
_chemical_compound_source 'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum 'Na1.95 K.2 Ba1.27 Mn.375 Fe.675 Sr.32 Ca.21 (Ti.95 Nb.05) Si2 C O13 F H3'
_cell_length_a 5.399
_cell_length_b 7.016
_cell_length_c 16.254
_cell_angle_alpha 102.44
_cell_angle_beta 93.18
_cell_angle_gamma 90.10
_cell_volume 600.251
_exptl_crystal_density_diffrn      3.708
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-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
Na1   0.73300   0.24300   0.95270   0.50000   0.03926
Na2   0.25100   0.28900   0.04610   0.50000   0.03040
K1   0.22340   0.42460   0.84930   0.20000   0.02280
Ba1   0.22340   0.42460   0.84930   0.80000   0.02280
Ba2   0.29330   0.12220   0.24490   0.47000   0.01976
NaM1   0.00730   0.25130   0.50300   0.50000   0.00823
MnM1   0.00730   0.25130   0.50300   0.27500   0.00823
FeM1   0.00730   0.25130   0.50300   0.22500   0.00823
FeM2   0.50000   0.00000   0.50000   0.50000   0.00950
NaM2   0.50000   0.00000   0.50000   0.40000   0.00950
MnM2   0.50000   0.00000   0.50000   0.10000   0.00950
NaM3   0.50000   0.50000   0.50000   0.50000   0.00671
FeM3   0.50000   0.50000   0.50000   0.40000   0.00671
MnM3   0.50000   0.50000   0.50000   0.10000   0.00671
SrM4   0.27890   0.09380   0.18700   0.32000   0.03166
CaM4   0.27890   0.09380   0.18700   0.21000   0.03166
Ti   0.69510   0.34490   0.68970   0.95000   0.01102
Nb   0.69510   0.34490   0.68970   0.05000   0.01102
Si1   0.19110   0.05830   0.66840   1.00000   0.00963
Si2   0.80830   0.38870   0.33150   1.00000   0.01026
C   0.75800   0.05200   0.10600   1.00000   0.05826
O1   0.95700   0.16500   0.71190   1.00000   0.01267
O2   0.04500   0.45100   0.28700   1.00000   0.01773
O3   0.55500   0.45000   0.28630   1.00000   0.01773
O4   0.44900   0.16200   0.71340   1.00000   0.02153
O5   0.80000   0.15000   0.30440   1.00000   0.02533
O6   0.18000   0.03200   0.56900   1.00000   0.02786
O7   0.82200   0.46000   0.43020   1.00000   0.03166
O8   0.67700   0.29200   0.58090   1.00000   0.02153
O9   0.15400   0.09700   0.90200   1.00000   0.12159
O10   0.88900   0.21300   0.10600   1.00000   0.10005
O11   0.55500   0.13800   0.09500   1.00000   0.11905
O-H   0.33800   0.21500   0.43140   1.00000   0.02280
Wat   0.71900   0.41700   0.83600   1.00000   0.03420
F1   0.50000   0.50000   0.00000   1.00000   0.04686
F2   0.00000   0.50000   0.00000   1.00000   0.07219