#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001440.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_1001440
_chemical_name_systematic
;
Trimagnesium tetratitanium(III) hexakis(phosphate)
;
_chemical_formula_structural       'Mg3 Ti4 (P O4)6'
_chemical_formula_sum              'Mg3 O24 P6 Ti4'
_publ_section_title
;
A new phosphate of trivalent titanium Mg~3~Ti~4~P~6~O~24~
;
loop_
_publ_author_name
  'Benmoussa, A'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    84
_journal_year                      1990
_journal_page_first                299
_journal_page_last                 307
_cell_length_a                     6.3911(8)
_cell_length_b                     7.9616(5)
_cell_length_c                     9.4299(14)
_cell_angle_alpha                  67.614(9)
_cell_angle_beta                   69.348(12)
_cell_angle_gamma                  79.327(8)
_cell_volume                       414.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti3+   3.000
  Mg2+   2.000
  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+   2 i 0.97299(2) 0.22092(2) 0.47552(1) 1.  0 d
  Ti2   Ti3+   2 i 0.77344(2) 0.03995(2) 0.12286(2) 0.667  0 d
  Mg1   Mg2+   2 i 0.77344(2) 0.03995(2) 0.12286(2) 0.333  0 d
  Ti3   Ti3+   1 d 0.5 0.5 0. 0.667  0 d
  Mg2   Mg2+   1 d 0.5 0.5 0. 0.333  0 d
  Mg3   Mg2+   2 i 0.49665(5) 0.68976(4) 0.28653(4) 1.  0 d
  P1    P5+    2 i 0.04248(3) 0.64357(2) 0.22790(2) 1.  0 d
  P2    P5+    2 i 0.52306(3) 0.27522(3) 0.36916(2) 1.  0 d
  P3    P5+    2 i 0.25010(3) 0.08515(2) 0.16701(2) 1.  0 d
  O1    O2-    2 i 0.85261(9) 0.31374(8) 0.66518(6) 1.  0 d
  O2    O2-    2 i -0.0020(1) 0.44417(8) 0.29391(8) 1.  0 d
  O3    O2-    2 i -0.3728(1) 0.28525(9) 0.49140(7) 1.  0 d
  O4    O2-    2 i 0.2844(1) 0.2240(1) 0.46119(8) 1.  0 d
  O5    O2-    2 i 0.0974(1) 0.04202(8) 0.34575(6) 1.  0 d
  O6    O2-    2 i 0.46264(9) 0.95653 0.16568(7) 1.  0 d
  O7    O2-    2 i 0.81889(9) 0.75637(8) 0.22662(7) 1.  0 d
  O8    O2-    2 i 0.7856(1) 0.31067(8) 0.94403(7) 1.  0 d
  O9    O2-    2 i 0.6636(1) 0.13884(9) 0.29106(7) 1.  0 d
  O10   O2-    2 i 0.88489(9) 0.96158(8) 0.91927(6) 1.  0 d
  O11   O2-    2 i 0.5303(1) 0.46389(8) 0.23290(7) 1.  0 d
  O12   O2-    2 i 0.3179(1) 0.27954(9) 0.08618(8) 1.  0 d
_refine_ls_R_factor_all            0.021