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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007058.cif $
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#
# 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_1007058
_chemical_name_systematic          'Potassium dititanium phosphate'
_chemical_formula_structural       'K Ti2 (P O4)3'
_chemical_formula_sum              'K O12 P3 Ti2'
_publ_section_title
;
Structure cristalline du monophosphate lacunaire K Ti~2~ (P O~4~)~3~.
Monophosphates lacunaires Nb Ge (P O~4~)~3~ et M(V) Ti (P O~4~)~3~ pour
M(V) = Sb, Nb, Ta
;
loop_
_publ_author_name
  'Masse, R'
  'Durif, A'
  'Guitel, J C'
  'Tordjman, I'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    95
_journal_year                      1972
_journal_page_first                47
_journal_page_last                 55
_cell_length_a                     9.770(6)
_cell_length_b                     9.770(6)
_cell_length_c                     9.770(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       932.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.99(5)
_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+   4.000
  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 0.5865(3) 0.5865(3) 0.5865(3) 1.  0 d
  Ti2   Ti4+   4 a 0.8624(3) 0.8624(3) 0.8624(3) 1.  0 d
  K1    K1+    4 a 0.2818(6) 0.2818(6) 0.2818(6) 0.80(3)  0 d
  K2    K1+    4 a 0.0730(23) 0.0730(23) 0.0730(23) 0.20(3)  0 d
  P1    P5+   12 b 0.6266(4) 0.4543(4) 0.2720(4) 1.  0 d
  O1    O2-   12 b 0.648(1) 0.499(1) 0.421(1) 1.  0 d
  O2    O2-   12 b 0.763(1) 0.476(1) 0.196(1) 1.  0 d
  O3    O2-   12 b 0.582(1) 0.304(1) 0.264(1) 1.  0 d
  O4    O2-   12 b 0.515(1) 0.541(1) 0.203(1) 1.  0 d
_refine_ls_R_factor_all            0.1
_cod_database_code 1007058