#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001451.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_1001451
_chemical_name_systematic          'Lithium iron(III) diphosphate'
_chemical_formula_structural       'Li Fe (P2 O7)'
_chemical_formula_sum              'Fe Li O7 P2'
_publ_section_title
;
LiFeP~2~O~7~: Structure and magnetic properties
;
loop_
_publ_author_name
  'Riou, D'
  'Nguyen, N'
  'Benloucif, R'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    25
_journal_year                      1990
_journal_page_first                1363
_journal_page_last                 1369
_cell_length_a                     4.8229(2)
_cell_length_b                     8.0813(5)
_cell_length_c                     6.9419(6)
_cell_angle_alpha                  90
_cell_angle_beta                   109.387(5)
_cell_angle_gamma                  90
_cell_volume                       255.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Fe3+   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
  Li1   Li1+   2 a 0.803(2) 0.384(1) 0.819(1) 1.  0 d
  Fe1   Fe3+   2 a 0.21948(7) 0.25 0.23398(5) 1.  0 d
  P1    P5+    2 a 0.7939(1) 0.47040(9) 0.41633(9) 1.  0 d
  P2    P5+    2 a 0.6008(1) 0.07093(9) 0.98019(9) 1.  0 d
  O1    O2-    2 a 0.4029(4) 0.0722(3) 0.1099(3) 1.  0 d
  O2    O2-    2 a 0.8141(4) 0.2156(2) 0.0198(3) 1.  0 d
  O3    O2-    2 a 0.1318(4) 0.0616(3) 0.3813(3) 1.  0 d
  O4    O2-    2 a 0.0619(4) 0.4302(3) 0.3611(3) 1.  0 d
  O5    O2-    2 a 0.2481(4) 0.4056(2) 0.0103(3) 1.  0 d
  O6    O2-    2 a 0.3985(4) 0.1016(3) 0.7475(3) 1.  0 d
  O7    O2-    2 a 0.6082(4) 0.3197(3) 0.4183(3) 1.  0 d
_refine_ls_R_factor_all            0.028