#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001530.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_1001530
_chemical_name_systematic          'Titanium(III) phosphate'
_chemical_formula_structural       'Ti (P O4)'
_chemical_formula_sum              'O4 P Ti'
_publ_section_title
;
TiPO~4~, a titanium orthophosphate with a CrVO~4~ sublattice
;
loop_
_publ_author_name
  'Leclaire, A'
  'Benmoussa, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    28
_journal_year                      1991
_journal_page_first                1323
_journal_page_last                 1333
_cell_length_a                     4.7598(7)
_cell_length_b                     6.3493(7)
_cell_length_c                     17.7599(24)
_cell_angle_alpha                  90
_cell_angle_beta                   97.39(5)
_cell_angle_gamma                  90
_cell_volume                       532.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti3+   3.000
  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   Ti3+   4 f 0.7441(2) 0.4990(1) 0.12483(5) 1.  0 d
  Ti2   Ti3+   4 f 0.2480(2) 0.4944(1) 0.37358(5) 1.  0 d
  P1    P5+    2 e 0.2757(3) 0.75 0.21272(9) 1.  0 d
  P2    P5+    2 e 0.7240(4) 0.25 0.2866(1) 1.  0 d
  P3    P5+    2 e 0.7742(4) 0.75 0.46190(9) 1.  0 d
  P4    P5+    2 e 0.2255(4) 0.25 0.0380(1) 1.  0 d
  O1    O2-    2 e 0.663(1) 0.25 0.2006(3) 1.  0 d
  O2    O2-    2 e 0.5631(9) 0.75 0.1849(3) 1.  0 d
  O3    O2-    2 e 0.941(1) 0.25 0.0726(3) 1.  0 d
  O4    O2-    2 e 0.817(1) 0.75 0.0509(3) 1.  0 d
  O5    O2-    4 f 0.3861(7) 0.4467(6) 0.0645(2) 1.  0 d
  O6    O2-    4 f 0.1158(7) 0.5505(6) 0.1853(2) 1.  0 d
  O7    O2-    4 f 0.8869(8) 0.4473(6) 0.3136(2) 1.  0 d
  O8    O2-    4 f 0.6138(7) 0.5523(6) 0.4360(2) 1.  0 d
  O9    O2-    2 e 0.056(1) 0.75 0.4297(3) 1.  0 d
  O10   O2-    2 e 0.175(1) 0.25 0.4518(3) 1.  0 d
  O11   O2-    2 e 0.4227(9) 0.25 0.3203(3) 1.  0 d
  O12   O2-    2 e 0.3210(9) 0.75 0.3037(3) 1.  0 d
_refine_ls_R_factor_all            0.042
_cod_database_code 1001530