#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008736.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_1008736
_chemical_name_systematic          'Iron iron(III) phosphate(V) - $-beta'
_chemical_formula_structural       'Fe2 (P O5)'
_chemical_formula_sum              'Fe2 O5 P'
_publ_section_title
;
Occurrence of a monoclinic distortion in $-beta-Fe2 P O5
;
loop_
_publ_author_name
  'Elkaim, E'
  'Berar, J F'
  'Gleitzer, C'
  'Malaman, B'
  'Ijjaali, M'
  'Lecomte, C'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    52
_journal_year                      1996
_journal_page_first                428
_journal_page_last                 431
_cell_length_a                     7.2956(7)
_cell_length_b                     7.5605(7)
_cell_length_c                     7.2512(7)
_cell_angle_alpha                  90
_cell_angle_beta                   117.368(2)
_cell_angle_gamma                  90
_cell_volume                       355.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 1 2/a 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,-z'
  '-x,-y,-z'
  '1/2+x,-y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.500
  O2-   -2.000
  P5+    5.000
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   Fe2+   4 b 0. 0.5 0. 1.  0 d
  Fe2   Fe2+   4 c 0.75 0.25 0.25 1.  0 d
  O1    O2-    8 f 0.561(1) 0.756(1) -0.060(1) 1.  0 d
  O2    O2-    8 f 0.293(1) 0.490(1) 0.687(1) 1.  0 d
  O3    O2-    4 e 0.75 0.3675(15) 0. 1.  0 d
  P1    P5+    4 e 0.25 0.1244(6) 0. 1.  0 d
_refine_ls_R_factor_all            0.052