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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001395.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_1001395
_chemical_name_systematic
;
Potassium titanium(III) titanium(IV) phosphate (1.75/1/1/3)
;
_chemical_formula_structural       'K1.75 Ti2 (P O4)3'
_chemical_formula_sum              'K1.75 O12 P3 Ti2'
_publ_section_title
;
K~2-x~ Ti~2~ (P O~4~)~3~ with 0< x< 0.5: A Mixed-Valence
Nonstoichiometric Titanophosphate with Langbeinite
Structure
;
loop_
_publ_author_name
  'Leclaire, A'
  'Benmoussa, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B.'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    78
_journal_year                      1989
_journal_page_first                227
_journal_page_last                 231
_cell_length_a                     9.8559(6)
_cell_length_b                     9.8559(6)
_cell_length_c                     9.8559(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       957.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   3.625
  K1+    1.000
  P5+    5.000
  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
  Ti1   Ti4+   4 a 0.58721(16) 0.58721(16) 0.58721(16) 1.  0 d
  Ti2   Ti4+   4 a 0.85809(17) 0.85809(17) 0.85809(17) 1.  0 d
  K1    K1+    4 a 0.29175(27) 0.29175(27) 0.29175(27) 1.  0 d
  K2    K1+    4 a 0.06618(29) 0.06618(29) 0.06618(29) 0.75  0 d
  P1    P5+   12 b 0.27407(25) -0.37213(25) 0.45889(24) 1.  0 d
  O1    O2-   12 b 0.00066(65) 0.07490(71) 0.35238(77) 1.  0 d
  O2    O2-   12 b 0.26636(78) -0.42225(81) 0.31360(67) 1.  0 d
  O3    O2-   12 b 0.47087(72) 0.05361(69) 0.29809(75) 1.  0 d
  O4    O2-   12 b 0.20400(72) -0.23500(71) 0.47771(75) 1.  0 d
_refine_ls_R_factor_all            0.036