#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001857.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_1001857
_chemical_name_systematic
;
Potassium titanium disilicohexaphosphate (1/3/1)
;
_chemical_formula_structural       'K Ti3 (Si2 P6 O25)'
_chemical_formula_sum              'K O25 P6 Si2 Ti3'
_publ_section_title
;
Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25
and Cs Ti3 P6 Si2 O25
;
loop_
_publ_author_name
  'Benmoussa, A'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                936
_journal_page_last                 938
_cell_length_a                     8.2648(9)
_cell_length_b                     8.2648(9)
_cell_length_c                     17.03799(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1007.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -3 1 c'
_symmetry_Int_Tables_number        163
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,1/2+z'
  '-x,y-x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,1/2-z'
  'x,x-y,1/2-z'
  'y-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Ti4+   3.500
  P5+    5.000
  Si4+   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+    2 c 0.3333 0.6667 0.25 1.  0 d
  Ti1   Ti4+   4 f 0.3333 0.6667 0.02516(4) 1.  0 d
  Ti2   Ti4+   2 d 0.6667 0.3333 0.25 1.  0 d
  P1    P5+   12 i 0.38255(8) 0.3315(1) 0.11022(4) 1.  0 d
  Si1   Si4+   4 e 0. 0. 0.09281(9) 1.  0 d
  O1    O2-   12 i 0.1190(3) 0.5991(3) 0.0953(2) 1.  0 d
  O2    O2-   12 i 0.8132(3) 0.2566(3) 0.4576(1) 1.  0 d
  O3    O2-   12 i 0.4784(3) 0.3386(4) 0.1865(1) 1.  0 d
  O4    O2-    2 b 0. 0. 0. 1.  0 d
  O5    O2-   12 i 0.0235(3) 0.8310(3) 0.1264(1) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001857