data_1000351
_chemical_name_systematic
;
Iron phosphate fluoride hydroxide hydrate (1.2/1/0.5/0.2/0.4)
;
_chemical_formula_structural       'Fe1.21 (P O4) (F0.45 (O H)0.18 (H2 O)0.37)'
_chemical_formula_sum              'H.92 F.45 Fe1.21 O4.55 P'
_publ_section_title
;
Crystal structure and magnetic study of a new iron(III) phosphate,
Fe~1.21~PO~4~X (X=F, OH, H~2~O), isostructural with 3MgSO~4~ .
Mg(OH)~2~ . H~2~O
;
loop_
_publ_author_name
  'Loiseau, Th'
  'Lacorre, Ph'
  'Calage, Y'
  'Greneche, J M'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    105
_journal_year                      1993
_journal_page_first                417
_journal_page_last                 427
_cell_length_a                     5.184(1)
_cell_length_b                     5.184(1)
_cell_length_c                     13.040(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       350.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 41/a m d Z'
_symmetry_Int_Tables_number        141
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '1/4+y,1/4+x,3/4+z'
  '1/4+y,1/4-x,3/4+z'
  '-x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,1/4-x,3/4+z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
  '3/4-y,3/4-x,1/4-z'
  '3/4-y,3/4+x,1/4-z'
  'x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,1/4-z'
  '1/4+y,3/4+x,1/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '3/4+y,3/4+x,1/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4-y,3/4-x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/4-y,1/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  P5+    5.000
  O2-   -2.000
  F1-   -1.000
  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+  16 h 0. 0.0330(6) 0.4988(4) 0.303(1)  0 d
  P1    P5+    4 a 0. 0.75 0.125 1.  0 d
  O1    O2-   16 h 0. 0.5058(4) 0.1912(1) 1.  0 d
  F1    F1-    4 b 0. 0.25 0.375 0.45  0 d
  O2    O2-    4 b 0. 0.25 0.375 0.55  0 d
  H1    H1+   32 i -1. -1. -1. 0.115  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Fe1   0.0107(4) 0. 0. 0.0112(18) -0.0002(10) 0.0122(4)
  P1    0.0104(4) 0. 0. 0.0104(4) 0. 0.0118(4)
  O1    0.0247(10) 0. 0. 0.0273(11) 0.0172(10) 0.0322(10)
  F1    0.0197(11) 0. 0. 0.0197(11) 0. 0.0168(13)
  O2    0.0197(11) 0. 0. 0.0197(11) 0. 0.0168(13)
_refine_ls_R_factor_all            0.02