#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001384.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_1001384
_chemical_name_systematic          'Sodium titanium(III) diphosphate - $-alpha'
_chemical_formula_structural       'Na Ti P2 O7'
_chemical_formula_sum              'Na O7 P2 Ti'
_publ_section_title
;
Two forms of sodium titanium(III) diphosphate: $-alpha-Na Ti P~2~ O~7~
closely related to $-beta-Cristobalite and $-beta-Na Ti P~2~ O~7~
isotypic with Na Fe P~2~ O~7~
;
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                    77
_journal_year                      1988
_journal_page_first                299
_journal_page_last                 305
_cell_length_a                     8.697(1)
_cell_length_b                     5.239(7)
_cell_length_c                     13.293(3)
_cell_angle_alpha                  90
_cell_angle_beta                   116.54(1)
_cell_angle_gamma                  90
_cell_volume                       541.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti3+   3.000
  P5+    5.000
  Na1+   1.000
  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 e 0.26328(9) 0.2371(2) 0.02956(6) 1.  0 d
  P1    P5+    4 e 0.1667(1) 0.7550(3) 0.14509(8) 1.  0 d
  P2    P5+    4 e 0.6839(1) 0.2771(2) 0.11568(9) 1.  0 d
  Na1   Na1+   4 e 0.4473(3) 0.2704(5) 0.3103(2) 1.  0 d
  O1    O2-    4 e 0.0180(4) 0.257(1) -0.0581(2) 1.  0 d
  O2    O2-    4 e 0.5218(4) 0.2267(8) 0.1304(3) 1.  0 d
  O3    O2-    4 e 0.2531(4) 0.0114(7) 0.1533(3) 1.  0 d
  O4    O2-    4 e 0.2947(5) -0.0954(7) -0.0364(3) 1.  0 d
  O5    O2-    4 e 0.3067(4) 0.4436(7) -0.0878(3) 1.  0 d
  O6    O2-    4 e 0.2729(4) 0.5395(6) 0.1335(3) 1.  0 d
  O7    O2-    4 e 0.1610(4) 0.7180(7) 0.2634(3) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1001384