data_global
_amcsd_formula_title 'Ba3 Nb4 O21 Ti4'
loop_
_publ_author_name
'Groult D'
'Chailleux J'
'Choisnet J'
'Raveau B'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 19 
_journal_year 1976
_journal_page_first 235
_journal_page_last 244
_publ_section_title
;
 Sur une nouvelle famille d'oxydes ternaires de niobium, A3 M8 O21
 a structure en cages
 _cod_database_code 1001029
;
_database_code_amcsd 0013337
_chemical_formula_sum 'Ba3 (Nb4 Ti4) O21'
_cell_length_a 9.040
_cell_length_b 9.040
_cell_length_c 11.767
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 832.786
_exptl_crystal_density_diffrn      5.229
_symmetry_space_group_name_H-M 'P 63/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x,x-y,-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x+y,y,-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,1/2+z'
  'x-y,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1   0.59600   0.00000   0.25000   1.00000
Nb1   0.24400   0.00000   0.09300   0.50000
Ti1   0.24400   0.00000   0.09300   0.50000
Nb2   0.33333   0.66667   0.00000   0.50000
Ti2   0.33333   0.66667   0.00000   0.50000
O1   0.23800   0.00000   0.25000   1.00000
O2   0.79500   0.00000   0.08600   1.00000
O3   0.17300   0.50700   0.10700   1.00000