data_global
_chemical_name_mineral 'Bafertisite'
loop_
_publ_author_name
'Guan Y S'
'Simonov V I'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 149 
_journal_year 1963
_journal_page_first 1416
_journal_page_last 1419
_publ_section_title
;
 The crystal structure of bafertisite BaFe2TiO[Si2O7](OH)2
;
_database_code_amcsd 0012443
_chemical_formula_sum 'Ba Fe2 Ti Si2 O10 H2'
_cell_length_a 10.6
_cell_length_b 13.64
_cell_length_c 12.47
_cell_angle_alpha 90
_cell_angle_beta 119.5
_cell_angle_gamma 90
_cell_volume 1569.219
_exptl_crystal_density_diffrn      4.360
_symmetry_space_group_name_H-M 'C 1 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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1   0.11600   0.00000   0.46200   0.01013
Ba2   0.61600   0.00000   0.46200   0.01013
Ba3   0.40400   0.24400   0.52500   0.01013
Fe1   0.00500   0.00000   0.98300   0.01013
Fe2   0.50500   0.00000   0.98300   0.01013
Fe3   0.25500   0.12500   0.99600   0.01013
Fe4   0.75500   0.12500   0.99600   0.01013
Fe5   0.00500   0.24600   0.98800   0.01013
Ti1   0.00800   0.00000   0.70700   0.01013
Ti2   0.50800   0.00000   0.70700   0.01013
Ti3   0.00600   0.22400   0.27400   0.01013
Si1   0.23200   0.11000   0.24200   0.01013
Si2   0.73200   0.11000   0.24200   0.01013
Si3   0.28400   0.13900   0.74800   0.01013
Si4   0.78400   0.13900   0.74800   0.01013
O1   0.27200   0.00000   0.27700   0.01013
O2   0.77200   0.00000   0.27700   0.01013
O3   0.15600   0.12400   0.09300   0.01013
O4   0.39300   0.17400   0.31000   0.01013
O5   0.15700   0.13200   0.30800   0.01013
O6   0.65600   0.12400   0.09300   0.01013
O7   0.89300   0.17400   0.31000   0.01013
O8   0.65700   0.13200   0.30800   0.01013
O9   0.20800   0.25000   0.71500   0.01013
O10   0.12300   0.09500   0.67700   0.01013
O11   0.37100   0.12400   0.68300   0.01013
O12   0.36400   0.13200   0.89500   0.01013
O13   0.62300   0.09500   0.67700   0.01013
O14   0.87100   0.12400   0.68300   0.01013
O15   0.86400   0.13200   0.89500   0.01013
O16   0.10400   0.00000   0.87500   0.01013
O17   0.60400   0.00000   0.87500   0.01013
O18   0.39200   0.25000   0.11300   0.01013
O-H19   0.90100   0.00000   0.51700   0.01013
O-H20   0.40100   0.00000   0.51700   0.01013
O-H21   0.14700   0.22400   0.47200   0.01013
O-H22   0.39200   0.00000   0.07200   0.01013
O-H23   0.89200   0.00000   0.07200   0.01013
O-H24   0.11500   0.25000   0.91300   0.01013