#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008553.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_1008553
_chemical_name_systematic          'Iron(III) tris(phosphate) trihydroxide'
_chemical_formula_structural       'Fe4 (P O4)3 (O H)3'
_chemical_formula_sum              'H3 Fe4 O15 P3'
_publ_section_title
;
Neutron diffraction study of Fe~4~(PO~4~)~3~(OH)~3~: occurrence of
ferromagnetic Fe~2~O~9~ clusters
;
loop_
_publ_author_name
  'Malaman, M'
  'Ijjaali, M'
  'Venturini, G'
  'Gleitzer, C'
  'Soubeyroux, J L'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    28
_journal_year                      1991
_journal_page_first                519
_journal_page_last                 531
_cell_length_a                     19.58(1)
_cell_length_b                     7.388(5)
_cell_length_c                     7.451(5)
_cell_angle_alpha                  90
_cell_angle_beta                   102.32(10)
_cell_angle_gamma                  90
_cell_volume                       1053.0
_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+   8 f 0.0757(1) 0.7236(2) 0.1561(2) 1.  0 d
  Fe2   Fe3+   8 f 0.3304(1) 0.5126(2) 0.1472(2) 1.  0 d
  P1    P5+    8 f 0.1688(1) 0.6347(3) 0.5857(4) 1.  0 d
  P2    P5+    4 e 0. 0.8835(5) 0.75 1.  0 d
  O1    O2-    4 e 0.5 0.1225(13) 0.25 1.  1 d
  O2    O2-    8 f 0.3365(3) 0.3715(9) 0.4013(9) 1.  1 d
  O3    O2-    8 f 0.0198(4) 0.2346(9) 0.4202(10) 1.  0 d
  O4    O2-    8 f 0.1125(4) 0.5013(9) 0.106(1) 1.  0 d
  O5    O2-    8 f 0.3142(4) 0.7422(9) 0.2455(11) 1.  0 d
  O6    O2-    8 f 0.1426(4) 0.7569(9) 0.4143(10) 1.  0 d
  O7    O2-    8 f 0.4367(3) 0.4936(9) 0.2595(9) 1.  0 d
  O8    O2-    8 f 0.2339(4) 0.4660(9) 0.0649(10) 1.  0 d
  H1    H1+    8 f 0.295(2) 0.719(5) 0.869(4) 1.  0 d
  H2    H1+    4 e 0. 0.475(7) 0.25 1.  0 d
_refine_ls_R_factor_all            0.033