data_global
_amcsd_formula_title 'Fe5P4O20H10'
loop_
_publ_author_name
'Corbin D R'
'Whitney J F'
'Fultz W C'
'Stucky G D'
'Eddy M M'
'Cheetham A K'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 25 
_journal_year 1986
_journal_page_first 2279
_journal_page_last 2280
_publ_section_title
;
 Synthesis of open-framework transition-metal phosphates using organometallic
 precursors in acidic media. Preparation and structural characterization of
 Fe5P4O20H10 and NaFe3P3O12
 Note: structure from ICSD, hureaulite structure
;
_database_code_amcsd 0012694
_chemical_formula_sum 'Fe5 P4 O20 H6'
_cell_length_a 17.4920
_cell_length_b 9.038
_cell_length_c 9.349
_cell_angle_alpha 90
_cell_angle_beta 96.23
_cell_angle_gamma 90
_cell_volume 1469.280
_exptl_crystal_density_diffrn      3.296
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1   0.50000   0.59840   0.25000 ?
Fe2   0.31640   0.08846   0.18716 ?
Fe3   0.32579   0.47315   0.12958 ?
P1   0.41750   0.31980   0.41000 ?
P2   0.33920   0.75820   0.36880 ?
O1   0.42480   0.76330   0.33800 ?
O9   0.24080   0.57500  -0.03220 ?
O2   0.42240   0.43210   0.28970 ?
O3   0.48980   0.21570   0.41990 ?
O4   0.41650   0.39330   0.55750 ?
O5   0.34580   0.22440   0.36890 ?
O6   0.33550   0.72960   0.53200 ?
O7   0.42010  -0.00550   0.15170 ?
O8   0.29740   0.63190   0.28090 ?
O10   0.29840   0.90450   0.32610 ?
H1   0.46080   0.05000   0.13600   0.06966
H2   0.44260  -0.08400   0.22600   0.08739
H3   0.23400   0.68400   0.00400   0.21151
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.00550 0.00640 0.00530 0.00000 0.00080 0.00000
Fe2 0.00530 0.00740 0.00790 0.00030 0.00100 0.00040
Fe3 0.00540 0.00610 0.00670 0.00030 0.00020 -0.00100
P1 0.00490 0.00520 0.00450 0.00080 -0.00050 -0.00030
P2 0.00420 0.00590 0.00540 0.00010 0.00050 -0.00050
O1 0.00600 0.01100 0.00900 0.00100 0.00000 0.00100
O9 0.00700 0.01000 0.00800 0.00200 0.00100 -0.00100
O2 0.00400 0.00900 0.01000 0.00100 -0.00100 0.00200
O3 0.00700 0.01300 0.01000 0.00800 -0.00200 -0.00500
O4 0.00700 0.00900 0.00800 0.00200 -0.00100 -0.00400
O5 0.01000 0.01000 0.00700 -0.00100 0.00000 -0.00200
O6 0.00700 0.01000 0.00600 0.00000 0.00200 0.00300
O7 0.01000 0.01300 0.01800 0.00100 0.00500 0.00300
O8 0.00400 0.00700 0.01000 -0.00200 0.00000 -0.00100
O10 0.01000 0.00900 0.00600 0.00500 0.00100 0.00100