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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/1/1008013.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_1008013
_chemical_name_systematic          'IRON(III) DIHYDROGENTRIPHOSPHATE HYDRATE'
_chemical_formula_structural       'FE H2 P3 O10 (H2 O)'
_chemical_formula_sum            'Fe H4 O11 P3'
_[local]_cod_chemical_formula_sum_orig 'H4 Fe O11 P3'
_publ_section_title
;
Un tripolyphosphate acide de fer Fe H~2~ P~3~ O~10~ . H~2~ O
;
loop_
_publ_author_name
  'Averbuch, M T'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                1613
_journal_page_last                 1615
_cell_length_a                     12.076(9)
_cell_length_b                     8.443(7)
_cell_length_c                     9.352(7)
_cell_angle_alpha                  90
_cell_angle_beta                   112.10(1)
_cell_angle_gamma                  90
_cell_volume                       883.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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
  Fe1   Fe3+   4 c 0.25 0.25 0. 1.  0 d
  P1    P5+    8 f 0.2905(1) 0.5667(1) 0.2060(1) 1.  0 d
  P2    P5+    4 e 0.5 0.3753(2) 0.25 1.  0 d
  O1    O2-    8 f 0.4182(3) 0.4875(4) 0.3034(4) 1.  0 d
  O2    O2-    8 f 0.2120(3) 0.4425(4) 0.0973(4) 1.  0 d
  O3    O2-    8 f 0.3205(3) 0.7042(4) 0.1241(4) 1.  0 d
  O4    O2-    8 f 0.2411(3) 0.6144(4) 0.3240(4) 1.  0 d
  O5    O2-    8 f 0.4265(3) 0.2827(4) 0.1103(4) 1.  0 d
  O6    O2-    4 e 0. 0.443(1) 0.25 1.  2 d
  H1    H1+    8 f -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.043
_cod_database_code 1008013