#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001235.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_1001235
_chemical_name_systematic          'Potassium hexatitanium pentaniobium oxide'
_chemical_formula_structural       'K Ti6 Nb5 O25'
_chemical_formula_sum              'K Nb5 O25 Ti6'
_publ_section_title
;
K Ti~6~ Nb~5~ O~25~: A member of a series of chemically twinned Rutile
oxides (A M~3~ O~9~)(M~2~ O~4~)~n~
;
loop_
_publ_author_name
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    18
_journal_year                      1983
_journal_page_first                141
_journal_page_last                 146
_cell_length_a                     6.611(4)
_cell_length_b                     8.880(8)
_cell_length_c                     30.154(18)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1770.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.47(2)
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,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+    4 c 0. 0.797(3) 0.25 1.  0 d
  Nb1   Nb5+   4 b 0. 0.5 0. 0.5  0 d
  Ti1   Ti4+   4 b 0. 0.5 0. 0.5  0 d
  Nb2   Nb5+   8 f 0. 0.686(2) 0.1093(5) 0.3  0 d
  Ti2   Ti4+   8 f 0. 0.686(2) 0.1093(5) 0.7  0 d
  Nb3   Nb5+   8 f 0. 0.895(2) 0.0359(4) 0.475  0 d
  Ti3   Ti4+   8 f 0. 0.895(2) 0.0359(4) 0.525  0 d
  Nb4   Nb5+   8 f 0. 0.419(2) 0.1863(4) 0.6  0 d
  Ti4   Ti4+   8 f 0. 0.419(2) 0.1863(4) 0.4  0 d
  Nb5   Nb5+   8 f 0. 0.288(2) 0.0808(5) 0.275  0 d
  Ti5   Ti4+   8 f 0. 0.288(2) 0.0808(5) 0.725  0 d
  Nb6   Nb5+   8 f 0. 0.0387(14) 0.1480(6) 0.6  0 d
  Ti6   Ti4+   8 f 0. 0.0387(14) 0.1480(6) 0.4  0 d
  O1    O2-    4 c 0. 0.423(7) 0.25 1.  0 d
  O2    O2-    8 f 0. 0.209(5) 0.1878(12) 1.  0 d
  O3    O2-    8 f 0. 0.436(5) 0.1190(11) 1.  0 d
  O4    O2-    8 f 0. 0.664(4) 0.1755(10) 1.  0 d
  O5    O2-    8 f 0. 0.910(5) 0.103(2) 1.  0 d
  O6    O2-    8 f 0. 0.691(5) 0.0372(10) 1.  0 d
  O7    O2-    8 f 0. 0.110(5) 0.0266(11) 1.  0 d
  O8    O2-   16 h 0.311(5) 0.413(4) 0.1747(8) 1.  0 d
  O9    O2-   16 h 0.310(4) 0.683(4) 0.1135(10) 1.  0 d
  O10   O2-   16 h 0.305(4) 0.878(7) 0.0370(9) 1.  0 d
_refine_ls_R_factor_all            0.072
_cod_database_code 1001235