data_global
_chemical_name_mineral 'Labuntsovite-Fe'
loop_
_publ_author_name
'Rastsvetaeva R K'
'Chukanov N V'
'Pekov I V'
'Shlyukova Z V'
'Khomyakov A P'
_journal_name_full 'Crystallography Reports'
_journal_volume 43 
_journal_year 1998
_journal_page_first 820
_journal_page_last 827
_publ_section_title
;
 Structures of two potassium-rich labuntsovites in relation to the crystal chemistry
 of minerals of the labuntsovite-nenadkevichite family
 Sample: II
;
_database_code_amcsd 0012359
_chemical_formula_sum 'Na2.25 K2.8 (Ti3.6 Nb.4) Fe.062 Mn.062 Mg.025 Si8 O32.3 Ba.4 H12.6'
_cell_length_a 14.33
_cell_length_b 13.83
_cell_length_c 7.79
_cell_angle_alpha 90
_cell_angle_beta 117.1
_cell_angle_gamma 90
_cell_volume 1374.357
_exptl_crystal_density_diffrn      2.869
_symmetry_space_group_name_H-M 'C 1 2/m 1'
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'
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
NaAI   0.40680   0.26650   0.00700   0.50000   0.04939
NaAII   0.41900   0.00000   0.70220   0.12500   0.06713
KAII   0.41900   0.00000   0.70220   0.75000   0.06713
TiMI1   0.25000   0.25000   0.50000   0.90000   0.03116
NbMI1   0.25000   0.25000   0.50000   0.10000   0.03116
TiMI2   0.00000   0.22470   0.50000   0.90000   0.03103
NbMI2   0.00000   0.22470   0.50000   0.10000   0.03103
FeMII   0.00000   0.00000   0.50000   0.06250   0.03293
MnMII   0.00000   0.00000   0.50000   0.06250   0.03293
MgMII   0.00000   0.00000   0.50000   0.02500   0.03293
Si1   0.32250   0.11070   0.25200   1.00000   0.02090
Si2   0.20800   0.10940   0.80170   1.00000   0.02026
O1   0.08290   0.12010   0.68010   1.00000   0.02786
O2   0.27430   0.18240   0.73760   1.00000   0.02406
O3   0.26570   0.12590   0.38760   1.00000   0.02533
O4   0.36670   0.00000   0.27690   1.00000   0.02660
O5   0.24310   0.00000   0.77640   1.00000   0.02786
O6   0.42090   0.18030   0.30260   1.00000   0.02786
O7   0.23630   0.12620   0.02710   1.00000   0.02786
O-H   0.10130   0.22290   0.39650   1.00000   0.02533
KAIII   0.08390   0.00000   0.33630   0.65000   0.02837
BaAIII   0.08390   0.00000   0.33630   0.20000   0.02837
WatAIII   0.08390   0.00000   0.33630   0.15000   0.02837
Ow1   0.50000   0.14250   0.00000   1.00000   0.13045
Ow2   0.00000   0.11750   0.00000   1.00000   0.13552
H1   0.47900   0.11900   0.89000   1.00000   0.03800
H2   0.05100   0.13100   0.09000   1.00000   0.05066