#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001028
_chemical_name_systematic          'Tripotassium heptaniobium titanium oxide'
_chemical_formula_structural       'K3 Nb7 Ti O21'
_chemical_formula_sum              'K3 Nb7 O21 Ti'
_publ_section_title
;
Sur une nouvelle famille d'oxydes ternaires de niobium, A~3~ M~8~ O~21~
a structure en cages
;
loop_
_publ_author_name
  'Groult, D'
  'Chailleux, J M'
  'Choisnet, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    19
_journal_year                      1976
_journal_page_first                235
_journal_page_last                 244
_cell_length_a                     9.107(4)
_cell_length_b                     9.107(4)
_cell_length_c                     12.011(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       862.7
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.42
_symmetry_space_group_name_H-M     'P 63/m c m'
_symmetry_Int_Tables_number        193
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,-z'
  'y-x,y,-z'
  'x,x-y,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y-x,y,1/2+z'
  'x,x-y,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  'y,x,1/2-z'
  'x-y,-y,1/2-z'
  '-x,y-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Nb5+   5.000
  Ti4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  K1    K1+    6 g 0.590(2) 0. 0.25 1.  0 d
  Nb1   Nb5+  12 k 0.248(1) 0. 0.096(2) 0.875  0 d
  Ti1   Ti4+  12 k 0.248(1) 0. 0.096(2) 0.125  0 d
  Nb2   Nb5+   4 d 0.3333 0.6667 0. 0.875  0 d
  Ti2   Ti4+   4 d 0.3333 0.6667 0. 0.125  0 d
  O1    O2-    6 g 0.226(3) 0. 0.25 1.  0 d
  O2    O2-   12 k 0.794(2) 0. 0.085(2) 1.  0 d
  O3    O2-   24 l 0.171(2) 0.495(2) 0.093(1) 1.  0 d
_refine_ls_R_factor_all            0.068