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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/1/1008453.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_1008453
_chemical_name_systematic          'Copper(I) dititanium tris(phosphate)'
_chemical_formula_structural       'Cu Ti2 (P O4)3'
_chemical_formula_sum              'Cu O12 P3 Ti2'
_publ_section_title
;
The Nasicon-type copper(I) titanium phosphate CuTi~2~(PO~4~)~3~:
structure and chemical properties
;
loop_
_publ_author_name
  'Mbandza, A'
  'Bordes, E'
  'Courtine, P'
  'El=Jazouli, A'
  'Soubeyroux, J L'
  'Le=Flem, G'
  'Hagenmueller, P'
_journal_name_full                 'Reactivity of Solids'
_journal_coden_ASTM                RESOED
_journal_volume                    5
_journal_year                      1988
_journal_page_first                315
_journal_page_last                 321
_cell_length_a                     8.5271(4)
_cell_length_b                     8.5271(4)
_cell_length_c                     21.320(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1342.5
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
_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,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Ti4+   4.000
  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
  Cu1   Cu1+  36 f 0.024(5) -0.079(4) .000(3) 0.1667  0 d
  Ti1   Ti4+  12 c 0. 0. 0.1421(4) 1.  0 d
  P1    P5+   18 e 0.2878(5) 0. 0.25 1.  0 d
  O1    O2-   36 f 0.1775(4) -0.0152(4) 0.1914(1) 1.  0 d
  O2    O2-   36 f 0.1928(3) 0.1652(4) 0.0857(1) 1.  0 d
_refine_ls_R_factor_all            0.064