data_global
_chemical_name_mineral 'Phosphoferrite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 15 
_journal_year 1976
_journal_page_first 316
_journal_page_last 321
_publ_section_title
;
 A mixed-valence solid-solution series: Crystal structures of phosphoferrite,
 Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
;
_database_code_amcsd 0012680
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe3 P2 O11 H6'
_cell_length_a 9.460
_cell_length_b 10.024
_cell_length_c 8.670
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 822.150
_exptl_crystal_density_diffrn      3.325
_symmetry_space_group_name_H-M 'P b n a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-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   0.00000   0.00000   0.00000   0.00912
Fe2   0.06348   0.09782   0.63668   0.00887
P   0.20288   0.10670   0.29122   0.00633
O1   0.21539   0.25627   0.33460   0.01026
O2   0.10316   0.03661   0.40657   0.01013
O3   0.35040   0.04224   0.29614   0.01077
O4   0.14429   0.09993   0.12530   0.01140
OW1  -0.08684   0.25000   0.50000   0.01887
OW2  -0.02832   0.32797   0.14766   0.01039
H1  -0.13400   0.20000   0.44600 ?
H2a  -0.10000   0.31000   0.15600 ?
H2b   0.02300   0.26800   0.13300 ?
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 0.01129 0.00758 0.00861 -0.00125 -0.00307 -0.00009
Fe2 0.00970 0.00881 0.00811 0.00240 -0.00004 0.00084
P 0.00553 0.00682 0.00682 -0.00038 -0.00021 0.00026
O1 0.00925 0.00728 0.01432 -0.00010 0.00029 0.00203
O2 0.00920 0.01252 0.00880 -0.00327 -0.00137 0.00066
O3 0.00698 0.01166 0.01363 0.00293 -0.00029 0.00154
O4 0.01215 0.01471 0.00750 -0.00269 -0.00179 -0.00084
OW1 0.02004 0.01553 0.02106 0.00000 0.00000 0.00370
OW2 0.01016 0.00845 0.01260 -0.00149 -0.00042 -0.00018